1-ethyl-N-[(3-phenylphenyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 670253
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: C(=O)(NCc1cc(c2ccccc2)ccc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-2-23-13-11-19(12-14-23)21(24)22-16-17-7-6-10-20(15-17)18-8-4-3-5-9-18/h3-10,15,19H,2,11-14,16H2,1H3,(H,22,24)
• InChIKey: NSKFSXDAZACQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3-phenylphenyl)methyl]piperidine-4-carboxamide
• 别名: N-(biphenyl-3-ylmethyl)-1-ethylpiperidine-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.03536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12461438
• LogD (pH = 7.4): 1.6215873
• Log P: 3.40852
• 摩尔折射率: 99.5863 cm^3
• 极化性: 39.94922 Å^3
• 极化表面积: 32.34 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.64
• 极化表面积: 32.34 Å^2