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

• ChemBase编号: 696679
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCC(C(=O)NCCO)C1)CCc1ccc(cc1)OC
• Canonical SMILES: OCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C17H24N2O4/c1-23-15-5-2-13(3-6-15)8-10-19-12-14(4-7-16(19)21)17(22)18-9-11-20/h2-3,5-6,14,20H,4,7-12H2,1H3,(H,18,22)
• InChIKey: WKLCAFUJXACCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04938178
• LogD (pH = 7.4): 0.049381893
• Log P: 0.0493819
• 摩尔折射率: 86.6835 cm^3
• 极化性: 33.5938 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 0.1
• LOG S: -2.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7