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

• ChemBase编号: 384780
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: N1(C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C26H34N2O3/c1-21-17-24(10-11-26(21)31-2)19-28-14-13-27(20-25(28)12-16-30)18-23-8-6-22(7-9-23)5-3-4-15-29/h6-11,17,25,29-30H,4,12-16,18-20H2,1-2H3
• InChIKey: VDXDSEYMKQUEOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5535598
• LogD (pH = 7.4): 2.3263688
• Log P: 3.2667656
• 摩尔折射率: 124.7985 cm^3
• 极化性: 48.766724 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -2.67
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9