N-[4-(3-methylphenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxamide

• ChemBase编号: 578083
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: N1(C(=O)CCSC)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C23H28N2O2S/c1-17-4-3-5-20(16-17)18-6-8-21(9-7-18)24-23(27)19-10-13-25(14-11-19)22(26)12-15-28-2/h3-9,16,19H,10-15H2,1-2H3,(H,24,27)
• InChIKey: RQIJKDPSPNXEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-[3-(methylsulfanyl)propanoyl]piperidine-4-carboxamide
• 别名: N-(3'-methyl-4-biphenylyl)-1-[3-(methylthio)propanoyl]-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): 4.143266
• LogD (pH = 7.4): 4.143266
• Log P: 4.143266
• 摩尔折射率: 118.1771 cm^3
• 极化性: 46.215607 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: 3.5
• LOG S: -6.18
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5