(3S,4R)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 698704
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C16H19N3O3/c1-16(22)6-8-18(10-14(16)20)15(21)12-2-4-13(5-3-12)19-9-7-17-11-19/h2-5,7,9,11,14,20,22H,6,8,10H2,1H3/t14-,16+/m0/s1
• InChIKey: OSKWZZFWFVBSMO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[4-(imidazol-1-yl)benzoyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-[4-(1H-imidazol-1-yl)benzoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53259385
• LogD (pH = 7.4): -0.08980484
• Log P: -0.057255685
• 摩尔折射率: 92.3378 cm^3
• 极化性: 31.815142 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: -0.42
• LOG S: -2.35
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2