1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 379886
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(CC(=O)N2C[C@@H]([C@@](CC2)(O)C)O)c([nH]nc1C)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H21N3O3/c1-8-10(9(2)15-14-8)6-12(18)16-5-4-13(3,19)11(17)7-16/h11,17,19H,4-7H2,1-3H3,(H,14,15)/t11-,13+/m0/s1
• InChIKey: WFYJVNKRGLHWBC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
• 别名: (3S*,4R*)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.26
• 极化表面积: 89.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.456786
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2082177
• LogD (pH = 7.4): -1.2051786
• Log P: -1.2051393
• 摩尔折射率: 71.8694 cm^3
• 极化性: 27.16594 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 2