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

• ChemBase编号: 866065
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(CC1)C1CCCC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCCC1
• InChI: InChI=1S/C20H32N2O2/c1-16-13-17(7-8-20(16)24-2)14-21-10-11-22(15-19(21)9-12-23)18-5-3-4-6-18/h7-8,13,18-19,23H,3-6,9-12,14-15H2,1-2H3
• InChIKey: BRULIKZQAVOVMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36912498
• LogD (pH = 7.4): 1.1487838
• Log P: 2.901839
• 摩尔折射率: 99.3963 cm^3
• 极化性: 38.931767 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 3.73
• LOG S: -1.97
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5