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

• ChemBase编号: 338935
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N(CCO)C)CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C18H26N2O3/c1-19(12-13-21)18(23)16-9-10-17(22)20(14-16)11-5-8-15-6-3-2-4-7-15/h2-4,6-7,16,21H,5,8-14H2,1H3
• InChIKey: VDOYIJIKHDVZLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.52
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.17

JChem

• 摩尔折射率: 89.718 cm^3
• 极化性: 34.73733 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.574835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8752976
• LogD (pH = 7.4): 0.8752979
• Log P: 0.8752979