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

• ChemBase编号: 507157
• 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)NCc2c(C)cccc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1ccccc1C
• InChI: InChI=1S/C23H28N2O2/c1-18-8-5-6-12-20(18)16-24-23(27)21-13-14-22(26)25(17-21)15-7-11-19-9-3-2-4-10-19/h2-6,8-10,12,21H,7,11,13-17H2,1H3,(H,24,27)
• InChIKey: MBJORUZTUUEXCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.79681 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
• Acid pKa: 15.6662445
• 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

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.48