{3-[3-(3,4-Dimethoxy-Phenyl)-1-(1-{1-[2-(3,4,5-Trimethoxy-Phenyl)-Butyryl]-Piperidin-2yl}-Vinyloxy)-
Thuốc Gốc
Small Molecule
CTHH: C38H47NO11
PTK: 693.7799
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
693.7799
Monoisotopic mass
693.314911351
InChI
InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1
InChI Key
InChIKey=XCCRAOPQCACRFC-JBOQNHBVSA-N
IUPAC Name
2-{3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxy}acetic acid
Traditional IUPAC Name
3-[(1S)-3-(3,4-dimethoxyphenyl)-1-{[(2R)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidin-2-yl]carbonyloxy}propyl]phenoxyacetic acid
SMILES
CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@@H](CCC1=CC=C(OC)C(OC)=C1)C1=CC=CC(OCC(O)=O)=C1)C1=CC(OC)=C(OC)C(OC)=C1
Độ hòa tan
9.40e-04 g/l
logP
5.7
logS
-5.9
pKa (strongest acidic)
3.44
pKa (Strongest Basic)
-1.5
PSA
139.29 Å2
Refractivity
184.01 m3·mol-1
Polarizability
74.75 Å3
Rotatable Bond Count
18
H Bond Acceptor Count
10
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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