N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 841555
• 分子式: C24H28F2N2O2
• 平均质量: 414.4881264
• 单一同位素质量: 414.21188459
• SMILES: N1(C(=O)CCc2c(F)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C24H28F2N2O2/c1-17-15-20(25)10-11-22(17)27-23(29)12-8-18-5-4-14-28(16-18)24(30)13-9-19-6-2-3-7-21(19)26/h2-3,6-7,10-11,15,18H,4-5,8-9,12-14,16H2,1H3,(H,27,29)
• InChIKey: PAEVCKLYAMXNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-fluorophenyl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-{1-[3-(2-fluorophenyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7133336
• LogD (pH = 7.4): 4.713334
• Log P: 4.713334
• 摩尔折射率: 114.8145 cm^3
• 极化性: 42.953827 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -6.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7