1-cyclopropyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 640110
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(CC(C(=O)NCCc2c(cc(cc2)OC)OC)CCC1=O)C1CC1
• Canonical SMILES: COc1cc(OC)ccc1CCNC(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H26N2O4/c1-24-16-7-3-13(17(11-16)25-2)9-10-20-19(23)14-4-8-18(22)21(12-14)15-5-6-15/h3,7,11,14-15H,4-6,8-10,12H2,1-2H3,(H,20,23)
• InChIKey: AGFMJFNBRZIJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(2,4-dimethoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.429305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.047377
• LogD (pH = 7.4): 1.0473772
• Log P: 1.0473772
• 摩尔折射率: 94.0656 cm^3
• 极化性: 36.599777 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.6
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5