N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 478894
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(ccc2F)C)F)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C21H21F3N2O2/c1-13-5-7-18(23)17(20(13)24)10-25-21(28)15-6-8-19(27)26(12-15)11-14-3-2-4-16(22)9-14/h2-5,7,9,15H,6,8,10-12H2,1H3,(H,25,28)
• InChIKey: OTMMLZMZODPGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.623828
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2744942
• LogD (pH = 7.4): 3.2744942
• Log P: 3.2744944
• 摩尔折射率: 99.476 cm^3
• 极化性: 37.203827 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: 3.36
• LOG S: -4.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5