N-[(5-fluoro-2-methylphenyl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 458681
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(ccc(c2)F)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C21H22F2N2O2/c1-14-5-7-19(23)10-17(14)11-24-21(27)16-6-8-20(26)25(13-16)12-15-3-2-4-18(22)9-15/h2-5,7,9-10,16H,6,8,11-13H2,1H3,(H,24,27)
• InChIKey: FIZZAGILFRQBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-(5-fluoro-2-methylbenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.252593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1317923
• LogD (pH = 7.4): 3.1317923
• Log P: 3.1317923
• 摩尔折射率: 99.2596 cm^3
• 极化性: 37.45861 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.17
• LOG S: -4.43
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5