1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 712161
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2C[C@@H]([C@](CC2)(O)C)O)cc1
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C15H19N5O3/c1-15(23)6-7-19(9-13(15)21)14(22)8-11-2-4-12(5-3-11)20-10-16-17-18-20/h2-5,10,13,21,23H,6-9H2,1H3/t13-,15-/m0/s1
• InChIKey: FPZUFIOQULHXPC-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: (3S*,4S*)-4-methyl-1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidine-3,4-diol

理论计算性质

Provided by Chembridge

• LOG S: -2.5
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: -0.38

JChem

• 摩尔折射率: 85.3757 cm^3
• 极化性: 32.153778 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.466518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8028306
• LogD (pH = 7.4): -0.8028308
• Log P: -0.80283046