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

• ChemBase编号: 525957
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCC(C(=O)NCCc2cc3c(cc2)cccc3)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-26-13-12-23-15-19(8-9-20(23)24)21(25)22-11-10-16-6-7-17-4-2-3-5-18(17)14-16/h2-7,14,19H,8-13,15H2,1H3,(H,22,25)
• InChIKey: CGPYOTHZMNANJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.895199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8396564
• LogD (pH = 7.4): 1.8396565
• Log P: 1.8396565
• 摩尔折射率: 101.4217 cm^3
• 极化性: 40.471027 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: 2.51
• LOG S: -3.31
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6