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

• ChemBase编号: 820658
• 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#CC(O)(C)C)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C26H34N2O3/c1-26(2,30)13-11-21-7-9-22(10-8-21)18-27-14-15-28(24(20-27)12-16-29)19-23-5-4-6-25(17-23)31-3/h4-10,17,24,29-30H,12,14-16,18-20H2,1-3H3
• InChIKey: KBXDZVNIBTUINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-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): 0.5290551
• LogD (pH = 7.4): 2.3037643
• Log P: 3.1618347
• 摩尔折射率: 124.0593 cm^3
• 极化性: 48.84401 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: 3.21
• LOG S: -2.92
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8