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

• ChemBase编号: 837569
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: N1(C(=O)c2c(C(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)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-21(2)8-12-7-13(11-23)10-22(9-12)16(24)14-5-3-4-6-15(14)17(18,19)20/h3-6,12-13,23H,7-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: TVPIAEMBHQAFGL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.43006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7362095
• LogD (pH = 7.4): -0.44798312
• Log P: 1.6479013
• 摩尔折射率: 87.3753 cm^3
• 极化性: 32.239326 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -3.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5