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

• ChemBase编号: 538468
• 分子式: C23H36ClN3O
• 平均质量: 406.00444
• 单一同位素质量: 405.25469047
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CN1CCCCCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CN1CCCCCC1)C
• InChI: InChI=1S/C23H36ClN3O/c1-25(23(28)19-26-13-4-2-3-5-14-26)17-21-7-6-15-27(18-21)16-12-20-8-10-22(24)11-9-20/h8-11,21H,2-7,12-19H2,1H3
• InChIKey: CUUJOQNPEPKGBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.237251
• LogD (pH = 7.4): 1.0747424
• Log P: 3.7496397
• 摩尔折射率: 118.774 cm^3
• 极化性: 46.22249 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.96
• LOG S: -2.94
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7