N-{3-[4-({[4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 478841
• 分子式: C25H25F3N4O
• 平均质量: 454.4874096
• 单一同位素质量: 454.1980461
• SMILES: C(c1ccc(CNC2CCN(c3cc(NC(=O)c4ccncc4)ccc3)CC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O/c26-25(27,28)20-6-4-18(5-7-20)17-30-21-10-14-32(15-11-21)23-3-1-2-22(16-23)31-24(33)19-8-12-29-13-9-19/h1-9,12-13,16,21,30H,10-11,14-15,17H2,(H,31,33)
• InChIKey: JJNWKHMPZYVEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: N-{3-[4-({[4-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• 别名: N-[3-(4-{[4-(trifluoromethyl)benzyl]amino}-1-piperidinyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.917856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0109764
• LogD (pH = 7.4): 2.0214987
• Log P: 4.201582
• 摩尔折射率: 124.6059 cm^3
• 极化性: 45.56781 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.33
• LOG S: -6.46
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6