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

• ChemBase编号: 604780
• 分子式: C20H27F2N3O3
• 平均质量: 395.4434864
• 单一同位素质量: 395.20204818
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(c(cc2)C)F)F)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccc(c(c1F)F)C
• InChI: InChI=1S/C20H27F2N3O3/c1-14-2-3-15(19(22)18(14)21)12-23-20(27)16-4-5-17(26)25(13-16)7-6-24-8-10-28-11-9-24/h2-3,16H,4-13H2,1H3,(H,23,27)
• InChIKey: ROOIACPBMZPRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32760826
• LogD (pH = 7.4): 1.1728154
• Log P: 1.2074633
• 摩尔折射率: 101.7406 cm^3
• 极化性: 38.643005 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6