3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase编号: 783576
• 分子式: C24H30F2N2O4
• 平均质量: 448.5028064
• 单一同位素质量: 448.21736389
• SMILES: N1(Cc2ccc(OC(F)F)cc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ccc(cc2)OC(F)F)cc(c1)OC
• InChI: InChI=1S/C24H30F2N2O4/c1-30-21-12-19(13-22(14-21)31-2)27-23(29)10-7-17-4-3-11-28(15-17)16-18-5-8-20(9-6-18)32-24(25)26/h5-6,8-9,12-14,17,24H,3-4,7,10-11,15-16H2,1-2H3,(H,27,29)
• InChIKey: OQQZZTVBFIPUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-(1-{[4-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
• 别名: 3-{1-[4-(difluoromethoxy)benzyl]-3-piperidinyl}-N-(3,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.436084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5647445
• LogD (pH = 7.4): 3.2714205
• Log P: 4.5869236
• 摩尔折射率: 119.7575 cm^3
• 极化性: 45.479183 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -5.21
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7