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

• ChemBase编号: 402483
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(#Cc1ccc(CN2CCN(Cc3ncccc3C)CC2)cc1)C(O)(C)C
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H29N3O/c1-19-5-4-12-24-22(19)18-26-15-13-25(14-16-26)17-21-8-6-20(7-9-21)10-11-23(2,3)27/h4-9,12,27H,13-18H2,1-3H3
• InChIKey: WJHYGLQNVQZOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0209152
• LogD (pH = 7.4): 2.764602
• Log P: 3.267102
• 摩尔折射率: 109.1303 cm^3
• 极化性: 42.909454 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -1.44
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6