N-[(3-methylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 385749
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(ccc2)C)C1)CCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-17-6-5-9-19(14-17)15-23-22(26)20-10-11-21(25)24(16-20)13-12-18-7-3-2-4-8-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,23,26)
• InChIKey: CZQPYBFGXMFPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-(3-methylbenzyl)-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.35
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.693571
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1350496
• LogD (pH = 7.4): 3.1350496
• Log P: 3.1350496
• 摩尔折射率: 103.5818 cm^3
• 极化性: 39.952286 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6