[(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 380359
• 分子式: C18H24F4N2O3
• 平均质量: 392.3883728
• 单一同位素质量: 392.17230552
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C18H24F4N2O3/c1-23(2)8-12-7-13(11-25)10-24(9-12)16(26)14-5-3-4-6-15(14)27-18(21,22)17(19)20/h3-6,12-13,17,25H,7-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: BYYQZLZPTCVHTG-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl]methanol
• 别名: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.429879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4572548
• LogD (pH = 7.4): -0.16902842
• Log P: 1.9268559
• 摩尔折射率: 92.9903 cm^3
• 极化性: 34.652058 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7