1-(cyclopentylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine

• ChemBase编号: 865441
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(cc(cc1OC)CN1CCN(CC2CCCC2)CC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCN(CC2)CC2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C20H32N2O3/c1-23-18-12-17(13-19(24-2)20(18)25-3)15-22-10-8-21(9-11-22)14-16-6-4-5-7-16/h12-13,16H,4-11,14-15H2,1-3H3
• InChIKey: ZZDZBPJDGRPDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 1-(cyclopentylmethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• 别名: 1-(cyclopentylmethyl)-4-(3,4,5-trimethoxybenzyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3249909
• LogD (pH = 7.4): 1.1729586
• Log P: 2.958463
• 摩尔折射率: 101.1844 cm^3
• 极化性: 39.73356 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: -1.43
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 4