4-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 572044
• 分子式: C28H38N2O3
• 平均质量: 450.61292
• 单一同位素质量: 450.28824309
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H38N2O3/c1-21-22(2)27(33-5)11-10-25(21)19-30-16-15-29(20-26(30)13-17-31)18-24-8-6-23(7-9-24)12-14-28(3,4)32/h6-11,26,31-32H,13,15-20H2,1-5H3
• InChIKey: NLIJBHCOVNFJMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3628552
• LogD (pH = 7.4): 3.1241777
• Log P: 4.1886773
• 摩尔折射率: 134.1417 cm^3
• 极化性: 52.37696 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 4.11
• LOG S: -3.69
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8