(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 514906
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H25N3O3/c1-12-11-21(8-6-18(12,23)7-9-24-3)17(22)14-4-5-15-16(10-14)20-13(2)19-15/h4-5,10,12,23H,6-9,11H2,1-3H3,(H,19,20)/t12-,18-/m1/s1
• InChIKey: DQAFZKGNTALANR-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.2012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1325897
• LogD (pH = 7.4): 0.40954033
• Log P: 0.41469726
• 摩尔折射率: 92.2202 cm^3
• 极化性: 36.396133 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.79
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4