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

• ChemBase编号: 841421
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C22H34N2O2/c1-19(2)10-12-24-14-13-23(18-22(24)11-16-26)17-21-8-6-20(7-9-21)5-3-4-15-25/h6-9,19,22,25-26H,4,10-18H2,1-2H3
• InChIKey: NKCOFRUZBNJNAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-(3-methylbutyl)-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): -0.48559624
• LogD (pH = 7.4): 1.0155672
• Log P: 2.7974606
• 摩尔折射率: 107.1037 cm^3
• 极化性: 42.26289 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -2.14
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9