6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 526708
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C19H25N5O3/c1-13-3-5-15(20-11-13)19(27)7-9-23(10-8-19)17(25)14-4-6-16-21-22(2)18(26)24(16)12-14/h3,5,11,14,27H,4,6-10,12H2,1-2H3
• InChIKey: VKUDHMKCTLXQBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

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): 0.107437275
• LogD (pH = 7.4): 0.22429411
• Log P: 0.22602755
• 摩尔折射率: 98.8956 cm^3
• 极化性: 37.900566 Å^3
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.17
• LOG S: -1.36
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 2