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

• ChemBase编号: 713630
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C21H28FN3O3/c1-15-12-17(22)7-8-18(15)23-19(26)9-6-16-4-2-10-24(13-16)21(28)14-25-11-3-5-20(25)27/h7-8,12,16H,2-6,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: PMUWFEJSHXMCMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6371193
• LogD (pH = 7.4): 1.6371193
• Log P: 1.6371193
• 摩尔折射率: 105.8707 cm^3
• 极化性: 39.743523 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.66
• LOG S: -3.69
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6