N-[(5-fluoro-2-methylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 684994
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C21H28FN3O3/c1-15-5-7-18(22)12-17(15)13-23-21(28)16-6-8-20(27)25(14-16)11-3-10-24-9-2-4-19(24)26/h5,7,12,16H,2-4,6,8-11,13-14H2,1H3,(H,23,28)
• InChIKey: DJEXLZQYKVGNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.764399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79711866
• LogD (pH = 7.4): 0.79711884
• Log P: 0.79711884
• 摩尔折射率: 104.4816 cm^3
• 极化性: 39.75124 Å^3
• 极化表面积: 69.72 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: 1.34
• LOG S: -2.52
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7