2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
Thuốc Gốc
Small Molecule
CTHH: C23H22F3N3O2
PTK: 429.4349
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
429.4349
Monoisotopic mass
429.166411578
InChI
InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
InChI Key
InChIKey=SHSORWZDEKFFLP-UHFFFAOYSA-N
IUPAC Name
2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
Traditional IUPAC Name
2-{[(6-oxo-1H-pyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
SMILES
CCCC1=CC=C(NC(=O)C2=CC=CC=C2NCC2=CNC(=O)C=C2)C=C1C(F)(F)F
Độ hòa tan
1.37e-03 g/l
logP
4.97
logS
-5.5
pKa (strongest acidic)
11.12
pKa (Strongest Basic)
2.12
PSA
70.23 Å2
Refractivity
117.84 m3·mol-1
Polarizability
43.14 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
3
H Bond Donor Count
3
Physiological Charge
0
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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