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

• ChemBase编号: 355859
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)CC=C)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N2O2/c1-3-5-22(26)25-14-12-19(13-15-25)23(27)24-21-10-8-18(9-11-21)20-7-4-6-17(2)16-20/h3-4,6-11,16,19H,1,5,12-15H2,2H3,(H,24,27)
• InChIKey: FDVXIAJFMYOOFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9262395
• LogD (pH = 7.4): 3.9262395
• Log P: 3.9262397
• 摩尔折射率: 110.3679 cm^3
• 极化性: 42.930004 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5