N-(oxan-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 720229
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCC(C(=O)NC2CCOCC2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NC1CCOCC1
• InChI: InChI=1S/C20H28N2O3/c23-19-9-8-17(20(24)21-18-10-13-25-14-11-18)15-22(19)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15H2,(H,21,24)
• InChIKey: RZQVWBDKLRQQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(oxan-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: 6-oxo-1-(3-phenylpropyl)-N-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.592073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3029095
• LogD (pH = 7.4): 1.30291
• Log P: 1.30291
• 摩尔折射率: 97.0045 cm^3
• 极化性: 37.763134 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.87
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6