1-(2-methoxyethyl)-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 575060
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(C)cccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C18H26N2O3/c1-14-5-3-4-6-15(14)9-10-19-18(22)16-7-8-17(21)20(13-16)11-12-23-2/h3-6,16H,7-13H2,1-2H3,(H,19,22)
• InChIKey: MZGAQEBVRISMKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.867912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.363601
• LogD (pH = 7.4): 1.3636011
• Log P: 1.3636011
• 摩尔折射率: 90.0127 cm^3
• 极化性: 34.732677 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.46
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6