N-[3-(3-methylphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide

• ChemBase编号: 468279
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)CSC)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H26N2O2S/c1-16-6-3-7-17(12-16)18-8-4-10-20(13-18)23-22(26)19-9-5-11-24(14-19)21(25)15-27-2/h3-4,6-8,10,12-13,19H,5,9,11,14-15H2,1-2H3,(H,23,26)
• InChIKey: RFRQFWRCQOHFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methylphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3-methylphenyl)phenyl]-1-[2-(methylsulfanyl)acetyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(methylthio)acetyl]-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): 3.8546052
• LogD (pH = 7.4): 3.854605
• Log P: 3.8546052
• 摩尔折射率: 113.4221 cm^3
• 极化性: 44.374123 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: 4.41
• LOG S: -5.79
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4