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

• ChemBase编号: 792058
• 分子式: C21H24F3NO2
• 平均质量: 379.4159696
• 单一同位素质量: 379.17591367
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1cc(c(cc1)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H24F3NO2/c1-27-20-9-15(3-6-18(20)23)12-25-8-2-7-21(13-25,14-26)11-16-4-5-17(22)10-19(16)24/h3-6,9-10,26H,2,7-8,11-14H2,1H3
• InChIKey: RTADALHMOWRTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(4-fluoro-3-methoxybenzyl)-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): 2.0347288
• LogD (pH = 7.4): 3.6921885
• Log P: 4.0760183
• 摩尔折射率: 99.1955 cm^3
• 极化性: 37.548145 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -3.59
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5