(3S,4R)-4-methyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidine-3,4-diol

• ChemBase编号: 424577
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: n1(c2cc(C(=O)N3C[C@@H]([C@@](CC3)(O)C)O)ccn2)cnnc1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C14H17N5O3/c1-14(22)3-5-18(7-11(14)20)13(21)10-2-4-15-12(6-10)19-8-16-17-9-19/h2,4,6,8-9,11,20,22H,3,5,7H2,1H3/t11-,14+/m0/s1
• InChIKey: QJNDFCNAXACHNF-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]piperidine-3,4-diol

理论计算性质

Provided by Chembridge

• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -2.34
• LOG S: -0.72

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.466089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6412324
• LogD (pH = 7.4): -1.6409265
• Log P: -1.6409222
• 摩尔折射率: 90.7106 cm^3
• 极化性: 29.462627 Å^3
• 极化表面积: 104.37 Å^2