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

• ChemBase编号: 420327
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(CN(CC1)Cc1ccc(C#CCCO)cc1)CCO)C(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(C(C1)CCO)C(C)C
• InChI: InChI=1S/C20H30N2O2/c1-17(2)22-12-11-21(16-20(22)10-14-24)15-19-8-6-18(7-9-19)5-3-4-13-23/h6-9,17,20,23-24H,4,10-16H2,1-2H3
• InChIKey: COIIFRBBUPMGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-isopropyl-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): -1.1732738
• LogD (pH = 7.4): 0.476044
• Log P: 1.9599254
• 摩尔折射率: 97.8489 cm^3
• 极化性: 38.57335 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: 2.27
• LOG S: -1.69
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7