4-(4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 588079
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(CN(CC1)Cc1ccc(C#CC(O)(C)C)cc1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H34N2O2/c1-23(2,27)13-11-19-7-9-20(10-8-19)17-24-14-15-25(21-5-3-4-6-21)22(18-24)12-16-26/h7-10,21-22,26-27H,3-6,12,14-18H2,1-2H3
• InChIKey: PENUBTJXVUCTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.713293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3633819
• LogD (pH = 7.4): 1.0900599
• Log P: 2.9497347
• 摩尔折射率: 109.3967 cm^3
• 极化性: 43.372414 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.34
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7