2-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 448928
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CC(N(CC1)C)CCO)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)C1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H30N2O3/c1-21-12-13-22(15-17(21)9-14-23)19(24)20(10-3-4-11-20)16-5-7-18(25-2)8-6-16/h5-8,17,23H,3-4,9-15H2,1-2H3
• InChIKey: OOSZUAAOMWEIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-(4-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-1-methyl-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36254132
• LogD (pH = 7.4): 1.7424068
• Log P: 1.8948888
• 摩尔折射率: 98.7977 cm^3
• 极化性: 38.678818 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5