[3-(2-phenylethyl)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 594372
• 分子式: C22H24F3NO2
• 平均质量: 391.4266696
• 单一同位素质量: 391.17591367
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1ccccc1
• InChI: InChI=1S/C22H24F3NO2/c23-22(24,25)19-9-4-8-18(14-19)20(28)26-13-5-11-21(15-26,16-27)12-10-17-6-2-1-3-7-17/h1-4,6-9,14,27H,5,10-13,15-16H2
• InChIKey: NEHRPFVCDUHEOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-phenylethyl)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-phenylethyl)-1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl]methanol
• 别名: {3-(2-phenylethyl)-1-[3-(trifluoromethyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.069885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4845963
• LogD (pH = 7.4): 4.4845967
• Log P: 4.4845967
• 摩尔折射率: 102.9869 cm^3
• 极化性: 38.294636 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.62
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5