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

• ChemBase编号: 701812
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(C(C1)CCO)C
• InChI: InChI=1S/C18H26N2O2/c1-19-10-11-20(15-18(19)9-13-22)14-17-7-5-16(6-8-17)4-2-3-12-21/h5-8,18,21-22H,3,9-15H2,1H3
• InChIKey: OMWNVFHAVDSXLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -0.83

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.428282
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6638093
• LogD (pH = 7.4): 0.09331131
• Log P: 1.1865424
• 摩尔折射率: 88.6815 cm^3
• 极化性: 34.88469 Å^3
• 极化表面积: 46.94 Å^2