N-[(3-methylphenyl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 712095
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(ccc2)C)C1)CCCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-18-7-5-10-20(15-18)16-24-23(27)21-12-13-22(26)25(17-21)14-6-11-19-8-3-2-4-9-19/h2-5,7-10,15,21H,6,11-14,16-17H2,1H3,(H,24,27)
• InChIKey: RQBUPQYJQCQNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(3-methylbenzyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.664945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5796182
• LogD (pH = 7.4): 3.5796185
• Log P: 3.5796185
• 摩尔折射率: 108.1828 cm^3
• 极化性: 41.796585 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7