1-[(4-chlorophenyl)methyl]-4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazine

• ChemBase编号: 608944
• 分子式: C20H32ClN3
• 平均质量: 349.94118
• 单一同位素质量: 349.22847572
• SMILES: N1(CC(CN2CCCC2)(C)C)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C20H32ClN3/c1-20(2,16-23-9-3-4-10-23)17-24-13-11-22(12-14-24)15-18-5-7-19(21)8-6-18/h5-8H,3-4,9-17H2,1-2H3
• InChIKey: AABNLXCJGUZJFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]piperazine
• 别名: 1-(4-chlorobenzyl)-4-[2,2-dimethyl-3-(1-pyrrolidinyl)propyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3289529
• LogD (pH = 7.4): 1.0556736
• Log P: 3.8218837
• 摩尔折射率: 104.6404 cm^3
• 极化性: 41.110348 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: 3.28
• LOG S: -3.54
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6