3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 354964
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C24H30FN3O3/c1-14-12-19(25)8-9-20(14)27-21(30)10-7-18-6-5-11-28(13-18)24(31)22-15(2)23(17(4)29)26-16(22)3/h8-9,12,18,26H,5-7,10-11,13H2,1-4H3,(H,27,30)
• InChIKey: BCDONEYYFMYQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.467866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4164133
• LogD (pH = 7.4): 3.4164102
• Log P: 3.4164135
• 摩尔折射率: 121.1757 cm^3
• 极化性: 44.389843 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -7.05
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6