N-(2-ethoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 550480
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CCC(C(=O)NCCOCC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCOCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H28N2O4/c1-3-25-13-11-20-19(23)16-6-9-18(22)21(14-16)12-10-15-4-7-17(24-2)8-5-15/h4-5,7-8,16H,3,6,9-14H2,1-2H3,(H,20,23)
• InChIKey: LHDKNRNKKMKSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0493163
• LogD (pH = 7.4): 1.0493164
• Log P: 1.0493164
• 摩尔折射率: 96.1833 cm^3
• 极化性: 37.33739 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.71
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6