N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2,3,6-trifluorophenyl)acetamide

• ChemBase编号: 630229
• 分子式: C23H26ClF3N2O
• 平均质量: 438.9135496
• 单一同位素质量: 438.1685758
• SMILES: c1(CC(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)c(c(ccc1F)F)F
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C23H26ClF3N2O/c1-28(22(30)14-19-20(25)6-7-21(26)23(19)27)15-17-9-12-29(13-10-17)11-8-16-2-4-18(24)5-3-16/h2-7,17H,8-15H2,1H3
• InChIKey: FDFDESBAOFVIDI-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-2-(2,3,6-trifluorophenyl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(2,3,6-trifluorophenyl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(2,3,6-trifluorophenyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5662022
• LogD (pH = 7.4): 3.1431556
• Log P: 4.7840953
• 摩尔折射率: 114.0719 cm^3
• 极化性: 43.020924 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.64
• LOG S: -5.56
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7