2-(dimethylamino)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 740334
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: C(c1cc(C2(CCN(C(=O)CN(C)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O2/c1-20(2)11-14(22)21-8-6-15(23,7-9-21)12-4-3-5-13(10-12)16(17,18)19/h3-5,10,23H,6-9,11H2,1-2H3
• InChIKey: STWFGDLHWOPMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}ethanone
• 别名: 1-(N,N-dimethylglycyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83767086
• LogD (pH = 7.4): 0.7992494
• Log P: 1.1527122
• 摩尔折射率: 81.8885 cm^3
• 极化性: 30.617128 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4