4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 624472
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C17H21F2N3O2/c1-12-4-5-13(22-8-2-3-15(22)23)11-14(12)20-16(24)21-9-6-17(18,19)7-10-21/h4-5,11H,2-3,6-10H2,1H3,(H,20,24)
• InChIKey: CMMCQSYGUYLXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2807045
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2366877
• LogD (pH = 7.4): 2.236687
• Log P: 2.2366877
• 摩尔折射率: 86.9091 cm^3
• 极化性: 32.09986 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.79
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2