N-(3-hydroxypropyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 441205
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(C(=O)NCCCO)C1)CCCc1ccccc1
• Canonical SMILES: OCCCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O3/c21-13-5-11-19-18(23)16-9-10-17(22)20(14-16)12-4-8-15-6-2-1-3-7-15/h1-3,6-7,16,21H,4-5,8-14H2,(H,19,23)
• InChIKey: DCNAQDVTBAICHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.516691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.71158135
• LogD (pH = 7.4): 0.7115816
• Log P: 0.7115816
• 摩尔折射率: 89.6867 cm^3
• 极化性: 34.73733 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.31
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8