N-(1,3-dihydroxypropan-2-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 463017
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)CO)C1)CCCc1ccccc1
• Canonical SMILES: OCC(NC(=O)C1CCC(=O)N(C1)CCCc1ccccc1)CO
• InChI: InChI=1S/C18H26N2O4/c21-12-16(13-22)19-18(24)15-8-9-17(23)20(11-15)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-16,21-22H,4,7-13H2,(H,19,24)
• InChIKey: NCJDOLCKUPFNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.472399
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.021286694
• LogD (pH = 7.4): 0.02128656
• Log P: 0.021286892
• 摩尔折射率: 90.7838 cm^3
• 极化性: 35.37531 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.05
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 8