2-(2-chloro-6-fluorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 503845
• 分子式: C22H33ClFN3O
• 平均质量: 409.9683232
• 单一同位素质量: 409.22961859
• SMILES: c1(CC(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)c(F)cccc1Cl
• Canonical SMILES: CCN(C(=O)Cc1c(F)cccc1Cl)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C22H33ClFN3O/c1-3-26(22(28)15-19-20(23)5-4-6-21(19)24)16-17-7-13-27(14-8-17)18-9-11-25(2)12-10-18/h4-6,17-18H,3,7-16H2,1-2H3
• InChIKey: LTUDQEBUMLHDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.215595
• LogD (pH = 7.4): 0.110844895
• Log P: 2.8691711
• 摩尔折射率: 114.4712 cm^3
• 极化性: 44.123478 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.46
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5