1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 627260
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: n1(nnnc1C)CC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cn1nnnc1C
• InChI: InChI=1S/C11H19N5O2/c1-8-6-15(5-4-11(8,3)18)10(17)7-16-9(2)12-13-14-16/h8,18H,4-7H2,1-3H3/t8-,11+/m1/s1
• InChIKey: PIGYCVNGSOEVQS-KCJUWKMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (3R*,4S*)-3,4-dimethyl-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3278714
• LogD (pH = 7.4): -1.327871
• Log P: -1.327871
• 摩尔折射率: 78.4544 cm^3
• 极化性: 24.920425 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -1.76
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2