3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 678837
• 分子式: C24H30F2N2O3
• 平均质量: 432.5034064
• 单一同位素质量: 432.22244927
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C24H30F2N2O3/c1-17-14-20(30-2)10-11-21(17)27-23(29)12-9-18-6-5-13-28(15-18)16-19-7-3-4-8-22(19)31-24(25)26/h3-4,7-8,10-11,14,18,24H,5-6,9,12-13,15-16H2,1-2H3,(H,27,29)
• InChIKey: RRLKYHCKDSUQNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8704875
• LogD (pH = 7.4): 4.623465
• Log P: 5.258016
• 摩尔折射率: 118.3355 cm^3
• 极化性: 44.69698 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.53
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8