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

• ChemBase编号: 612124
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cn1cnc(c1C)C
• InChI: InChI=1S/C13H21N3O3/c1-9-10(2)16(8-14-9)7-12(18)15-5-4-13(3,19)11(17)6-15/h8,11,17,19H,4-7H2,1-3H3/t11-,13+/m0/s1
• InChIKey: ISVRVUPRGGLFIC-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-(4,5-dimethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4,5-dimethylimidazol-1-yl)ethanone
• 别名: (3S*,4R*)-1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5148308
• LogD (pH = 7.4): -1.7121497
• Log P: -1.5638822
• 摩尔折射率: 70.8105 cm^3
• 极化性: 27.177845 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.18
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2