3-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 588056
• 分子式: C24H30F2N2O3
• 平均质量: 432.5034064
• 单一同位素质量: 432.22244927
• SMILES: c1(c(c(F)ccc1)F)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H30F2N2O3/c1-30-20-10-9-18(22(13-20)31-2)14-27-23(29)11-8-17-5-4-12-28(15-17)16-19-6-3-7-21(25)24(19)26/h3,6-7,9-10,13,17H,4-5,8,11-12,14-16H2,1-2H3,(H,27,29)
• InChIKey: OCBUWBINQMKCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(2,3-difluorobenzyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.450134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7511734
• LogD (pH = 7.4): 3.4153755
• Log P: 3.810145
• 摩尔折射率: 116.7724 cm^3
• 极化性: 44.711407 Å^3

Provided by Chembridge

• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.47