2-({1-[(2-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)-N-methylacetamide

• ChemBase编号: 835762
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)CCC(C(=O)NCC(=O)NC)C1)Cc1c(OC)cccc1
• Canonical SMILES: CNC(=O)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C17H23N3O4/c1-18-15(21)9-19-17(23)13-7-8-16(22)20(11-13)10-12-5-3-4-6-14(12)24-2/h3-6,13H,7-11H2,1-2H3,(H,18,21)(H,19,23)
• InChIKey: OJIKOCCQDDMQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)-N-methylacetamide
• IUPAC传统名: 2-({1-[(2-methoxyphenyl)methyl]-6-oxopiperidin-3-yl}formamido)-N-methylacetamide
• 别名: 1-(2-methoxybenzyl)-N-[2-(methylamino)-2-oxoethyl]-6-oxo-3-piperidinecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.825298
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6544606
• LogD (pH = 7.4): -0.654462
• Log P: -0.65446055
• 摩尔折射率: 88.4397 cm^3
• 极化性: 34.200844 Å^3
• 极化表面积: 87.74 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: 2
• Log P: -0.31
• LOG S: -2.68
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6