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

• ChemBase编号: 486484
• 分子式: C24H30F2N2O3
• 平均质量: 432.5034064
• 单一同位素质量: 432.22244927
• SMILES: N1(Cc2c(cc(cc2)F)F)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H30F2N2O3/c1-30-21-9-7-18(23(13-21)31-2)14-27-24(29)10-5-17-4-3-11-28(15-17)16-19-6-8-20(25)12-22(19)26/h6-9,12-13,17H,3-5,10-11,14-16H2,1-2H3,(H,27,29)
• InChIKey: ISNNLAQADRSGQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7428668
• LogD (pH = 7.4): 3.4101665
• Log P: 3.810145
• 摩尔折射率: 116.7724 cm^3
• 极化性: 44.713547 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7