5-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 437535
• 分子式: C21H25F2NO3
• 平均质量: 377.4249064
• 单一同位素质量: 377.18025011
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)O)OC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H25F2NO3/c1-27-20-6-3-15(9-19(20)26)12-24-8-2-7-21(13-24,14-25)11-16-4-5-17(22)10-18(16)23/h3-6,9-10,25-26H,2,7-8,11-14H2,1H3
• InChIKey: ZUYSRWVGKIQFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}methyl)-2-methoxyphenol
• 别名: 5-{[3-(2,4-difluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.855152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5621694
• LogD (pH = 7.4): 3.2277057
• Log P: 3.6297512
• 摩尔折射率: 100.96 cm^3
• 极化性: 38.464775 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -2.69
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5