2-{4-cyclopentyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 727053
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(CC1)C1CCCC1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)C1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-24-19-11-16(12-20(13-19)25-2)14-21-8-9-22(15-18(21)7-10-23)17-5-3-4-6-17/h11-13,17-18,23H,3-10,14-15H2,1-2H3
• InChIKey: ZSKZHQFIZUCABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclopentyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclopentyl-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclopentyl-1-(3,5-dimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9948633
• LogD (pH = 7.4): 0.5750412
• Log P: 2.2307463
• 摩尔折射率: 100.8183 cm^3
• 极化性: 39.673664 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: 3.33
• LOG S: -1.37
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5