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

• ChemBase编号: 330458
• 分子式: C22H32ClN3O2
• 平均质量: 405.96138
• 单一同位素质量: 405.21830496
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C22H32ClN3O2/c1-24(22(28)17-26-13-3-2-6-21(26)27)15-19-5-4-12-25(16-19)14-11-18-7-9-20(23)10-8-18/h7-10,19H,2-6,11-17H2,1H3
• InChIKey: ZWDZVCYKAZTVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.509977
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.896908
• LogD (pH = 7.4): 0.64462864
• Log P: 2.3531709
• 摩尔折射率: 113.7985 cm^3
• 极化性: 44.065117 Å^3
• 极化表面积: 43.86 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: 3.39
• LOG S: -2.6
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 7