N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(2,3-difluorophenyl)-N-methylacetamide

• ChemBase编号: 328906
• 分子式: C23H27ClF2N2O
• 平均质量: 420.9230864
• 单一同位素质量: 420.17799761
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C23H27ClF2N2O/c1-27(22(29)15-19-3-2-4-21(25)23(19)26)16-18-10-13-28(14-11-18)12-9-17-5-7-20(24)8-6-17/h2-8,18H,9-16H2,1H3
• InChIKey: YSNMGOBAUCYLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(2,3-difluorophenyl)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-2-(2,3-difluorophenyl)-N-methylacetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-2-(2,3-difluorophenyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4235002
• LogD (pH = 7.4): 3.0004537
• Log P: 4.641393
• 摩尔折射率: 113.8555 cm^3
• 极化性: 43.29714 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: 4.5
• LOG S: -5.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7