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

• ChemBase编号: 429792
• 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#CCCO)cc1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C23H34N2O2/c26-16-5-4-6-20-9-11-21(12-10-20)18-24-14-15-25(23(19-24)13-17-27)22-7-2-1-3-8-22/h9-12,22-23,26-27H,1-3,5,7-8,13-19H2
• InChIKey: RJBSYFJRXJNHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3883495
• LogD (pH = 7.4): 0.93295187
• Log P: 2.985813
• 摩尔折射率: 109.6957 cm^3
• 极化性: 43.372833 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -2.78
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8