(3R,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 417421
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H23N3O2/c1-10-3-4-13-16(11(10)2)18-15(17-13)8-19-6-5-12(9-20)14(21)7-19/h3-4,12,14,20-21H,5-9H2,1-2H3,(H,17,18)/t12-,14+/m1/s1
• InChIKey: KEICYHRBBLYMRA-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 12.072489
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.33545825
• LogD (pH = 7.4): 0.9291057
• Log P: 1.0462234
• 摩尔折射率: 82.7256 cm^3
• 极化性: 33.098454 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -1.6
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 3