N-(2-hydroxyethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 741640
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(=O)CCC(C(=O)NCCO)C1)CCCc1ccccc1
• Canonical SMILES: OCCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C17H24N2O3/c20-12-10-18-17(22)15-8-9-16(21)19(13-15)11-4-7-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,18,22)
• InChIKey: ICBPVRWCLCWXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.286716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6516217
• LogD (pH = 7.4): 0.6516218
• Log P: 0.6516218
• 摩尔折射率: 84.8213 cm^3
• 极化性: 32.898403 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 0.61
• LOG S: -1.94
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7