FKB-001
Thuốc Gốc
Small Molecule
CTHH: C35H42F2N2O6
PTK: 624.7146
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H42F2N2O6
Phân tử khối
624.7146
Monoisotopic mass
624.301093496
InChI
InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
InChI Key
InChIKey=NBYCDVVSYOMFMS-VMPREFPWSA-N
IUPAC Name
(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
Traditional IUPAC Name
(4S)-1-phenyl-7-(pyridin-3-yl)heptan-4-yl (2S)-1-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
SMILES
COC1=CC(=CC(OC)=C1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCC1=CC=CC=C1)CCCC1=CN=CC=C1
Độ hòa tan
2.95e-04 g/l
logP
6.88
logS
-6.3
pKa (Strongest Basic)
5.56
PSA
87.19 Å2
Refractivity
165.88 m3·mol-1
Polarizability
64.55 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
6
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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