N-(4-fluoro-2-methylphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 336467
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1)c1c[nH]cc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1c[nH]cc1
• InChI: InChI=1S/C20H24FN3O2/c1-14-11-17(21)5-6-18(14)23-19(25)7-4-15-3-2-10-24(13-15)20(26)16-8-9-22-12-16/h5-6,8-9,11-12,15,22H,2-4,7,10,13H2,1H3,(H,23,25)
• InChIKey: MLHSGGASXJLTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-pyrrole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(1H-pyrrol-3-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.365335
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.225782
• LogD (pH = 7.4): 3.2257822
• Log P: 3.2257822
• 摩尔折射率: 100.7045 cm^3
• 极化性: 37.111042 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5