(3S,4R)-4-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3,4-diol

• ChemBase编号: 716548
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C13H20N4O3/c1-13(20)5-7-16(8-9(13)18)12(19)11-15-14-10-4-2-3-6-17(10)11/h9,18,20H,2-8H2,1H3/t9-,13+/m0/s1
• InChIKey: BOUQKQUHNNQTRW-TVQRCGJNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.465985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5035541
• LogD (pH = 7.4): -1.5034858
• Log P: -1.5034846
• 摩尔折射率: 73.8713 cm^3
• 极化性: 27.264801 Å^3
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.39
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 1