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

• ChemBase编号: 339031
• 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(c(OC)ccc2)OC)CCC1=O)C1CC1
• Canonical SMILES: COc1c(CCNC(=O)C2CCC(=O)N(C2)C2CC2)cccc1OC
• InChI: InChI=1S/C19H26N2O4/c1-24-16-5-3-4-13(18(16)25-2)10-11-20-19(23)14-6-9-17(22)21(12-14)15-7-8-15/h3-5,14-15H,6-12H2,1-2H3,(H,20,23)
• InChIKey: KUVPBGIXRHGTLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440575
• 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: 36.601273 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: 1.06
• LOG S: -2.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5