(3S,4R)-4-methyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 457505
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: N1(C(=O)c2c(c3nnn[nH]3)cccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H17N5O3/c1-14(22)6-7-19(8-11(14)20)13(21)10-5-3-2-4-9(10)12-15-17-18-16-12/h2-5,11,20,22H,6-8H2,1H3,(H,15,16,17,18)/t11-,14+/m0/s1
• InChIKey: LINYMPHAXYVJGL-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine-3,4-diol

理论计算性质

Provided by Chembridge

• 极化表面积: 115.23 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 3
• Log P: -1.31
• LOG S: -1.6

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.133241
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7293066
• LogD (pH = 7.4): -2.1423328
• Log P: -0.5398601
• 摩尔折射率: 91.7516 cm^3
• 极化性: 30.127207 Å^3
• 极化表面积: 115.23 Å^2