(3R,4R)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 428994
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H25N3O3/c1-14-13-22(11-7-19(14,24)8-12-25-2)18(23)16-6-4-3-5-15(16)17-20-9-10-21-17/h3-6,9-10,14,24H,7-8,11-13H2,1-2H3,(H,20,21)/t14-,19-/m1/s1
• InChIKey: NLVBSBCUHJWORH-AUUYWEPGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.350656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34604406
• LogD (pH = 7.4): 0.89273417
• Log P: 0.91167456
• 摩尔折射率: 106.9254 cm^3
• 极化性: 37.401585 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.67
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5