N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 334713
• 分子式: C26H27F3N4O
• 平均质量: 468.5139896
• 单一同位素质量: 468.21369616
• SMILES: C(c1c(CCNC2CCN(c3cc(NC(=O)c4ccncc4)ccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O/c27-26(28,29)24-7-2-1-4-19(24)10-15-31-21-11-16-33(17-12-21)23-6-3-5-22(18-23)32-25(34)20-8-13-30-14-9-20/h1-9,13-14,18,21,31H,10-12,15-17H2,(H,32,34)
• InChIKey: YWNDKVILUQWAJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)piperidin-1-yl]phenyl}pyridine-4-carboxamide
• 别名: N-{3-[4-({2-[2-(trifluoromethyl)phenyl]ethyl}amino)-1-piperidinyl]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.91789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2675496
• LogD (pH = 7.4): 1.9616843
• Log P: 4.490243
• 摩尔折射率: 129.3609 cm^3
• 极化性: 47.32974 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.39
• LOG S: -6.44
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7