(3S,4R)-4-methyl-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidine-3,4-diol

• ChemBase编号: 696393
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C15H19N3O3/c1-15(21)5-6-18(8-13(15)19)14(20)10-3-4-12-11(7-10)16-9-17(12)2/h3-4,7,9,13,19,21H,5-6,8H2,1-2H3/t13-,15+/m0/s1
• InChIKey: HYGYRAYCOXARNW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-(1-methyl-1,3-benzodiazole-5-carbonyl)piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]piperidine-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): -0.38119167
• LogD (pH = 7.4): -0.31147388
• Log P: -0.31048593
• 摩尔折射率: 78.1966 cm^3
• 极化性: 30.804634 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.8
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1