N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidin-4-amine

• ChemBase编号: 512560
• 分子式: C21H34ClN3
• 平均质量: 363.96776
• 单一同位素质量: 363.24412578
• SMILES: N1(CCc2ccc(Cl)cc2)CCC(CN(C2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCC(CC1)N(CC1CCN(CC1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H34ClN3/c1-23-12-10-21(11-13-23)24(2)17-19-8-15-25(16-9-19)14-7-18-3-5-20(22)6-4-18/h3-6,19,21H,7-17H2,1-2H3
• InChIKey: FSGAMLYAINRQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidin-4-amine
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N,1-dimethylpiperidin-4-amine
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.1867385
• LogD (pH = 7.4): -1.9795593
• Log P: 3.3215616
• 摩尔折射率: 109.8807 cm^3
• 极化性: 42.87693 Å^3
• 极化表面积: 9.72 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: 3.39
• LOG S: -2.08
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6