N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(trifluoromethyl)benzamide

• ChemBase编号: 839234
• 分子式: C23H26ClF3N2O
• 平均质量: 438.9135496
• 单一同位素质量: 438.1685758
• SMILES: C(c1ccc(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)cc1)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C23H26ClF3N2O/c1-28(22(30)19-4-6-20(7-5-19)23(25,26)27)16-18-11-14-29(15-12-18)13-10-17-2-8-21(24)9-3-17/h2-9,18H,10-16H2,1H3
• InChIKey: SVFRTWBVMRMGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(trifluoromethyl)benzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0357792
• LogD (pH = 7.4): 3.612733
• Log P: 5.2536726
• 摩尔折射率: 115.345 cm^3
• 极化性: 42.906002 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -6.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6