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

• ChemBase编号: 724258
• 分子式: C24H36N2O2
• 平均质量: 384.55484
• 单一同位素质量: 384.2776784
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C24H36N2O2/c27-16-5-4-6-21-9-11-23(12-10-21)18-25-14-15-26(24(20-25)13-17-28)19-22-7-2-1-3-8-22/h9-12,22,24,27-28H,1-3,5,7-8,13-20H2
• InChIKey: VXJIOUQQYBJMRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428276
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0688492
• LogD (pH = 7.4): 1.2644227
• Log P: 3.3008256
• 摩尔折射率: 114.4265 cm^3
• 极化性: 45.21762 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -2.59
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9