{3-[(2-methylphenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 711244
• 分子式: C22H26F3NO
• 平均质量: 377.4431496
• 单一同位素质量: 377.19664912
• SMILES: C(c1c(CN2CC(Cc3c(C)cccc3)(CO)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1C(F)(F)F)Cc1ccccc1C
• InChI: InChI=1S/C22H26F3NO/c1-17-7-2-3-8-18(17)13-21(16-27)11-6-12-26(15-21)14-19-9-4-5-10-20(19)22(23,24)25/h2-5,7-10,27H,6,11-16H2,1H3
• InChIKey: BJCHDZSDZJKGBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2-methylphenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2-methylphenyl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl}methanol
• 别名: {3-(2-methylbenzyl)-1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060423
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5582874
• LogD (pH = 7.4): 4.3324223
• Log P: 5.1968536
• 摩尔折射率: 103.098 cm^3
• 极化性: 38.68108 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.97
• LOG S: -4.33
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5