3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 791944
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(cn(c(c1)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1)C)C(=O)C
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C22H28FN3O2/c1-16(27)18-12-19(25(2)14-18)15-26-11-5-6-17(13-26)9-10-22(28)24-21-8-4-3-7-20(21)23/h3-4,7-8,12,14,17H,5-6,9-11,13,15H2,1-2H3,(H,24,28)
• InChIKey: UYFJAYSMTXEQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0032026
• LogD (pH = 7.4): 2.6654758
• Log P: 3.0570898
• 摩尔折射率: 110.5112 cm^3
• 极化性: 41.35441 Å^3
• 极化表面积: 54.34 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.72
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7