2-methyl-4-{3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 606974
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H24N4O2/c1-20(2,26)10-7-15-5-4-6-17(13-15)19(25)24-11-8-16(9-12-24)18-22-21-14-23(18)3/h4-6,13-14,16,26H,8-9,11-12H2,1-3H3
• InChIKey: AROXRXDGYOXFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}phenyl)but-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.712742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2122432
• LogD (pH = 7.4): 1.2124032
• Log P: 1.2124054
• 摩尔折射率: 100.7392 cm^3
• 极化性: 37.65493 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.33
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4