2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol

• ChemBase编号: 864653
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(onc1CC1CCN(CC1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H25N3O2/c1-20(2,24)11-8-15-4-6-17(7-5-15)19-21-18(22-25-19)14-16-9-12-23(3)13-10-16/h4-7,16,24H,9-10,12-14H2,1-3H3
• InChIKey: ADHYZTNHJMQGKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.708747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0050996863
• LogD (pH = 7.4): 1.7021961
• Log P: 3.1685276
• 摩尔折射率: 108.2063 cm^3
• 极化性: 38.042393 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.77
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5