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

• ChemBase编号: 835181
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)c2cc(C#CC(O)(C)C)ccc2)CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H22N4O2/c1-19(2,25)9-8-14-5-3-6-15(11-14)18(24)23-10-4-7-16(12-23)17-20-13-21-22-17/h3,5-6,11,13,16,25H,4,7,10,12H2,1-2H3,(H,20,21,22)
• InChIKey: KMNTWZWUUXBQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[3-(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: 9.861403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1444064
• LogD (pH = 7.4): 1.1432877
• Log P: 1.1446369
• 摩尔折射率: 95.6885 cm^3
• 极化性: 35.896366 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 0.83
• LOG S: -2.38
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4