(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol

• ChemBase编号: 788234
• 分子式: C18H23F4NO4
• 平均质量: 393.3731328
• 单一同位素质量: 393.1563211
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C18H23F4NO4/c1-16(2)10-23(9-8-17(16,25)11-26-3)14(24)12-6-4-5-7-13(12)27-18(21,22)15(19)20/h4-7,15,25H,8-11H2,1-3H3/t17-/m1/s1
• InChIKey: IGFHFNBZXPJXML-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5945692
• LogD (pH = 7.4): 2.594569
• Log P: 2.5945694
• 摩尔折射率: 89.9352 cm^3
• 极化性: 33.903133 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: 2.55
• LOG S: -4.25
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6