(3R,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 499246
• 分子式: C17H23F2NO4
• 平均质量: 343.3656264
• 单一同位素质量: 343.15951466
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)c(c(c(cc1)OC)F)F
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C17H23F2NO4/c1-11-10-20(8-6-17(11,22)7-9-23-2)16(21)12-4-5-13(24-3)15(19)14(12)18/h4-5,11,22H,6-10H2,1-3H3/t11-,17-/m1/s1
• InChIKey: KIZXQWQZYAEWQT-PIGZYNQJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2,3-difluoro-4-methoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.133107
• LogD (pH = 7.4): 1.133107
• Log P: 1.133107
• 摩尔折射率: 85.765 cm^3
• 极化性: 32.32982 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 0.8
• LOG S: -2.39
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5