2-{1-cyclopentyl-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 717966
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H32N2O3/c1-24-19-8-7-16(13-20(19)25-2)14-21-10-11-22(17-5-3-4-6-17)18(15-21)9-12-23/h7-8,13,17-18,23H,3-6,9-12,14-15H2,1-2H3
• InChIKey: IUMQWKYMEVIVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(3,4-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(3,4-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0670604
• LogD (pH = 7.4): 0.40998855
• Log P: 2.2307463
• 摩尔折射率: 100.8183 cm^3
• 极化性: 39.67516 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.03
• LOG S: -0.62
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5