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

• ChemBase编号: 601130
• 分子式: C17H22ClF3N2O2
• 平均质量: 378.8169896
• 单一同位素质量: 378.13219029
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2Cl)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)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C17H22ClF3N2O2/c1-22(2)7-11-5-12(10-24)9-23(8-11)16(25)14-6-13(17(19,20)21)3-4-15(14)18/h3-4,6,11-12,24H,5,7-10H2,1-2H3/t11-,12+/m1/s1
• InChIKey: WMTWXDWDHFFHSX-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1321648
• LogD (pH = 7.4): 0.15606157
• Log P: 2.251946
• 摩尔折射率: 92.1801 cm^3
• 极化性: 34.211906 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: 2.02
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5