N-[(2,4-dimethoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 365286
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc(cc2)OC)OC)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C22H31N3O5/c1-29-18-8-6-16(19(13-18)30-2)14-23-22(28)17-7-9-21(27)25(15-17)12-4-11-24-10-3-5-20(24)26/h6,8,13,17H,3-5,7,9-12,14-15H2,1-2H3,(H,23,28)
• InChIKey: FDZJPKSIXCVHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.107565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1743472
• LogD (pH = 7.4): -0.174347
• Log P: -0.174347
• 摩尔折射率: 112.1504 cm^3
• 极化性: 43.357426 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.62
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7