N-ethyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 594975
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)NCC)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c1-2-22-21(25)23-14-6-9-19(15-23)20(24)18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H,22,25)
• InChIKey: MFTOJNUSYWCNCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• 别名: 3-(4-biphenylylcarbonyl)-N-ethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.344281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2944846
• LogD (pH = 7.4): 3.2944849
• Log P: 3.2944849
• 摩尔折射率: 99.7625 cm^3
• 极化性: 39.54634 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.41
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3