N-{3-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide

• ChemBase编号: 539344
• 分子式: C23H26F3N3O
• 平均质量: 417.4672496
• 单一同位素质量: 417.20279713
• SMILES: C(c1c(CNC2CCN(c3cc(NC(=O)C4CC4)ccc3)CC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)N1CCC(CC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O/c24-23(25,26)21-7-2-1-4-17(21)15-27-18-10-12-29(13-11-18)20-6-3-5-19(14-20)28-22(30)16-8-9-16/h1-7,14,16,18,27H,8-13,15H2,(H,28,30)
• InChIKey: PZGPGNJMACJGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• IUPAC传统名: N-{3-[4-({[2-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]phenyl}cyclopropanecarboxamide
• 别名: N-[3-(4-{[2-(trifluoromethyl)benzyl]amino}-1-piperidinyl)phenyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.945227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1663682
• LogD (pH = 7.4): 2.2497976
• Log P: 4.3448763
• 摩尔折射率: 113.4915 cm^3
• 极化性: 41.70253 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.83
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6