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

• ChemBase编号: 678069
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(#Cc1ccc(CN2CC(c3ncncc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)c1ccncn1)(O)C
• InChI: InChI=1S/C21H25N3O/c1-21(2,25)11-9-17-5-7-18(8-6-17)14-24-13-3-4-19(15-24)20-10-12-22-16-23-20/h5-8,10,12,16,19,25H,3-4,13-15H2,1-2H3
• InChIKey: UFBOCMZICAHTEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054217797
• LogD (pH = 7.4): 1.6590147
• Log P: 2.951758
• 摩尔折射率: 99.0035 cm^3
• 极化性: 38.629208 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.77
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5