4-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 427184
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H33N3O2/c1-20-5-4-6-23(26-20)18-28-15-14-27(19-24(28)12-16-29)17-22-9-7-21(8-10-22)11-13-25(2,3)30/h4-10,24,29-30H,12,14-19H2,1-3H3
• InChIKey: SRCOANXAABQVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)phenyl]-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.713279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.03827279
• LogD (pH = 7.4): 1.7451068
• Log P: 2.3146756
• 摩尔折射率: 119.5085 cm^3
• 极化性: 47.194027 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.35
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8