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

• ChemBase编号: 471724
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H17N5O3/c1-14(22)6-7-18(8-12(14)20)13(21)10-2-4-11(5-3-10)19-9-15-16-17-19/h2-5,9,12,20,22H,6-8H2,1H3/t12-,14-/m0/s1
• InChIKey: OHNGGQLYMJRXAL-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78299606
• LogD (pH = 7.4): -0.78299624
• Log P: -0.7829958
• 摩尔折射率: 81.3243 cm^3
• 极化性: 30.116898 Å^3
• 极化表面积: 104.37 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: 6
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.6
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 2