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

• ChemBase编号: 315383
• 分子式: C22H34ClN3O
• 平均质量: 391.97786
• 单一同位素质量: 391.2390404
• SMILES: C(=O)(N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C)CN1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)CN1CCCCC1)C
• InChI: InChI=1S/C22H34ClN3O/c1-24(22(27)18-25-12-3-2-4-13-25)16-20-6-5-14-26(17-20)15-11-19-7-9-21(23)10-8-19/h7-10,20H,2-6,11-18H2,1H3
• InChIKey: CLOHCXZHBOTHMM-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-(piperidin-1-yl)acetamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(piperidin-1-yl)acetamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2656727
• LogD (pH = 7.4): 1.0163476
• Log P: 3.305071
• 摩尔折射率: 114.173 cm^3
• 极化性: 44.379513 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: 4.4
• LOG S: -2.9
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7