N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 666238
• 分子式: C24H29F3N2O3
• 平均质量: 450.4938696
• 单一同位素质量: 450.21302746
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C24H29F3N2O3/c1-31-18-7-6-17(22(12-18)32-2)13-28-23(30)10-5-16-4-3-11-29(14-16)15-19-20(25)8-9-21(26)24(19)27/h6-9,12,16H,3-5,10-11,13-15H2,1-2H3,(H,28,30)
• InChIKey: IZEMYNSIVQDGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(2,3,6-trifluorobenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.849221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6158907
• LogD (pH = 7.4): 3.8515794
• Log P: 3.952847
• 摩尔折射率: 116.9888 cm^3
• 极化性: 44.43744 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: 4.31
• LOG S: -4.67
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7