(3R,4R)-1-[4-(difluoromethoxy)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 686094
• 分子式: C17H23F2NO4
• 平均质量: 343.3656264
• 单一同位素质量: 343.15951466
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H23F2NO4/c1-12-11-20(9-7-17(12,22)8-10-23-2)15(21)13-3-5-14(6-4-13)24-16(18)19/h3-6,12,16,22H,7-11H2,1-2H3/t12-,17-/m1/s1
• InChIKey: HEHGWINUOZYQJE-SJKOYZFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7744612
• LogD (pH = 7.4): 1.7744613
• Log P: 1.7744613
• 摩尔折射率: 85.3411 cm^3
• 极化性: 32.393177 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.72
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6