{3-[(2,4-difluorophenyl)methyl]-1-[(4-ethylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 782634
• 分子式: C22H27F2NO
• 平均质量: 359.4526864
• 单一同位素质量: 359.20607093
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1ccc(cc1)CC
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2NO/c1-2-17-4-6-18(7-5-17)14-25-11-3-10-22(15-25,16-26)13-19-8-9-20(23)12-21(19)24/h4-9,12,26H,2-3,10-11,13-16H2,1H3
• InChIKey: FDAAPVLQGHOBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[(4-ethylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[(4-ethylphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(4-ethylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2199333
• LogD (pH = 7.4): 3.9796615
• Log P: 5.048978
• 摩尔折射率: 102.1581 cm^3
• 极化性: 38.899612 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: 4.95
• LOG S: -3.99
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 5