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

• ChemBase编号: 384497
• 分子式: C22H24F3NO3
• 平均质量: 407.4260696
• 单一同位素质量: 407.17082829
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(CO)(CCOc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C22H24F3NO3/c23-22(24,25)18-7-4-6-17(14-18)20(28)26-12-5-10-21(15-26,16-27)11-13-29-19-8-2-1-3-9-19/h1-4,6-9,14,27H,5,10-13,15-16H2
• InChIKey: HHHASMSKBAHOBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.06645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8036969
• LogD (pH = 7.4): 3.803697
• Log P: 3.803697
• 摩尔折射率: 104.4795 cm^3
• 极化性: 39.093357 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.78
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6