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

• ChemBase编号: 614204
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(Cc2ncccc2C)CCN(CC(CN2CCCC2)(C)C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C20H34N4/c1-18-7-6-8-21-19(18)15-22-11-13-24(14-12-22)17-20(2,3)16-23-9-4-5-10-23/h6-8H,4-5,9-17H2,1-3H3
• InChIKey: KOPBFJSUVAEHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3714643
• LogD (pH = 7.4): -0.10278831
• Log P: 2.5950599
• 摩尔折射率: 102.1977 cm^3
• 极化性: 40.13615 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -0.72
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6