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

• ChemBase编号: 476845
• 分子式: C23H28F2N2O3
• 平均质量: 418.4768264
• 单一同位素质量: 418.20679921
• SMILES: c1(c(cc(cc1)F)F)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H28F2N2O3/c1-29-19-6-7-21(22(14-19)30-2)26-23(28)8-3-16-9-11-27(12-10-16)15-17-4-5-18(24)13-20(17)25/h4-7,13-14,16H,3,8-12,15H2,1-2H3,(H,26,28)
• InChIKey: VXRFTFHNNWNKRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8036888
• LogD (pH = 7.4): 3.5204475
• Log P: 4.0252867
• 摩尔折射率: 113.7952 cm^3
• 极化性: 42.87206 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6