{3-[(2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 826597
• 分子式: C21H21F4NO2
• 平均质量: 395.3905528
• 单一同位素质量: 395.1508418
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(Cc2c(F)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccccc1F
• InChI: InChI=1S/C21H21F4NO2/c22-18-5-2-1-4-16(18)12-20(14-27)10-3-11-26(13-20)19(28)15-6-8-17(9-7-15)21(23,24)25/h1-2,4-9,27H,3,10-14H2
• InChIKey: RDJHDXOPBRDBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[4-(trifluoromethyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1827297
• LogD (pH = 7.4): 4.1827297
• Log P: 4.1827297
• 摩尔折射率: 98.6023 cm^3
• 极化性: 36.312878 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -5.52
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4