{3-[(2,4-difluorophenyl)methyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 732681
• 分子式: C23H27F2NO2
• 平均质量: 387.4627864
• 单一同位素质量: 387.20098555
• SMILES: N1(Cc2c(OCC=C)cccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: C=CCOc1ccccc1CN1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H27F2NO2/c1-2-12-28-22-7-4-3-6-19(22)15-26-11-5-10-23(16-26,17-27)14-18-8-9-20(24)13-21(18)25/h2-4,6-9,13,27H,1,5,10-12,14-17H2
• InChIKey: UAMLVUTYGZEOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-3-yl}methanol
• 别名: [1-[2-(allyloxy)benzyl]-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2399695
• LogD (pH = 7.4): 3.9986522
• Log P: 4.6645665
• 摩尔折射率: 108.1418 cm^3
• 极化性: 41.259926 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -3.47
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 8