4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide
Thuốc Gốc
Small Molecule
CTHH: C24H32ClN3O3
PTK: 445.982
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
445.982
Monoisotopic mass
445.213219612
InChI
InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
InChI Key
InChIKey=CKBBGCJYKCLKHE-UHFFFAOYSA-N
IUPAC Name
4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
Traditional IUPAC Name
4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide
SMILES
CCOC1=C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)C=C(C=C1Cl)N1CCCCC1
Độ hòa tan
3.14e-03 g/l
logP
4.9
logS
-5.2
pKa (strongest acidic)
11.55
pKa (Strongest Basic)
9.28
PSA
76.82 Å2
Refractivity
128.67 m3·mol-1
Polarizability
50.7 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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