4-{[2-(2-methylphenyl)phenyl]methyl}-N-(prop-2-en-1-yl)piperidine-4-carboxamide

• ChemBase编号: 62536
• 分子式: C23H28N2O
• 平均质量: 348.48122
• 单一同位素质量: 348.22016353
• SMILES: C1(C(=O)NCC=C)(Cc2c(c3c(C)cccc3)cccc2)CCNCC1
• Canonical SMILES: C=CCNC(=O)C1(CCNCC1)Cc1ccccc1c1ccccc1C
• InChI: InChI=1S/C23H28N2O/c1-3-14-25-22(26)23(12-15-24-16-13-23)17-19-9-5-7-11-21(19)20-10-6-4-8-18(20)2/h3-11,24H,1,12-17H2,2H3,(H,25,26)
• InChIKey: KHVOYLUHOXBDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methylphenyl)phenyl]methyl}-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 4-{[2-(2-methylphenyl)phenyl]methyl}-N-(prop-2-en-1-yl)piperidine-4-carboxamide
• 别名: 4-(2'-Methyl-biphenyl-2-ylmethyl)-piperidine-4-carboxylic acid allylamide

登记号

• MDL号: MFCD21606003
• PubChem SID: 162028275
• PubChem CID: 66509280

理论计算性质

• Acid pKa: 16.050137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0984012
• LogD (pH = 7.4): 1.704313
• Log P: 4.3232493
• 摩尔折射率: 108.3313 cm^3
• 极化性: 43.333103 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false