N-[4-(3-methylphenyl)phenyl]-1-propanoylpiperidine-4-carboxamide

• ChemBase编号: 516941
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: CCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O2/c1-3-21(25)24-13-11-18(12-14-24)22(26)23-20-9-7-17(8-10-20)19-6-4-5-16(2)15-19/h4-10,15,18H,3,11-14H2,1-2H3,(H,23,26)
• InChIKey: MNRJUROIIGHYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-propanoylpiperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-propanoylpiperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-propionyl-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): 3.7856588
• LogD (pH = 7.4): 3.7856588
• Log P: 3.7856588
• 摩尔折射率: 105.7228 cm^3
• 极化性: 41.31908 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: 2.73
• LOG S: -5.37
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3