N-[3-(3-methylphenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide

• ChemBase编号: 646987
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)CCC=C)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N2O2/c1-3-4-13-23(27)26-14-7-11-21(17-26)24(28)25-22-12-6-10-20(16-22)19-9-5-8-18(2)15-19/h3,5-6,8-10,12,15-16,21H,1,4,7,11,13-14,17H2,2H3,(H,25,28)
• InChIKey: PHRKGHVGPYXFGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-(pent-4-enoyl)piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-(4-pentenoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.834167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5267153
• LogD (pH = 7.4): 4.5267158
• Log P: 4.5267158
• 摩尔折射率: 114.8149 cm^3
• 极化性: 44.7774 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6