1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 534447
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)C(Cn1ncnc1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C17H23N5O2/c1-13-3-4-15(19-9-13)17(24)5-7-21(8-6-17)16(23)14(2)10-22-12-18-11-20-22/h3-4,9,11-12,14,24H,5-8,10H2,1-2H3
• InChIKey: ZYNDLECTNTUSKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-(5-methylpyridin-2-yl)-1-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3975935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14204694
• LogD (pH = 7.4): 0.2591423
• Log P: 0.26087877
• 摩尔折射率: 101.8484 cm^3
• 极化性: 34.40884 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.52
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4