N-[(2,3-difluoro-4-methylphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 664988
• 分子式: C17H22F2N2O3
• 平均质量: 340.3649864
• 单一同位素质量: 340.15984901
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(c(cc2)C)F)F)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H22F2N2O3/c1-11-3-4-12(16(19)15(11)18)9-20-17(23)13-5-6-14(22)21(10-13)7-8-24-2/h3-4,13H,5-10H2,1-2H3,(H,20,23)
• InChIKey: GUWPAAWVVXHODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methylphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methylphenyl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-(2,3-difluoro-4-methylbenzyl)-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.135303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3603436
• LogD (pH = 7.4): 1.3603437
• Log P: 1.3603437
• 摩尔折射率: 85.6905 cm^3
• 极化性: 32.350746 Å^3
• 极化表面积: 58.64 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: 1.87
• LOG S: -2.71
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5