4-[3-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 832518
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N1CCN(CC1)C1CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)11-10-17-6-5-7-18(16-17)20(24)23-14-12-22(13-15-23)19-8-3-4-9-19/h5-7,16,19,25H,3-4,8-15H2,1-2H3
• InChIKey: URNZUFPMTTZSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(4-cyclopentyl-1-piperazinyl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7887524
• LogD (pH = 7.4): 2.53456
• Log P: 3.1360915
• 摩尔折射率: 102.622 cm^3
• 极化性: 39.553783 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.59
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5