1-(cyclopentylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 372829
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(c(CN2CCN(CC3CCCC3)CC2)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-23-18-9-8-17(19(24-2)20(18)25-3)15-22-12-10-21(11-13-22)14-16-6-4-5-7-16/h8-9,16H,4-7,10-15H2,1-3H3
• InChIKey: SUZMKPRFNGKCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(cyclopentylmethyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(cyclopentylmethyl)-4-(2,3,4-trimethoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.29295328
• LogD (pH = 7.4): 1.2471938
• Log P: 2.958463
• 摩尔折射率: 101.1844 cm^3
• 极化性: 39.73377 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -1.24
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4