N-{[3-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 417506
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(SC)ccc2)C1)CCc1ccccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O2S/c1-27-20-9-5-8-18(14-20)15-23-22(26)19-10-11-21(25)24(16-19)13-12-17-6-3-2-4-7-17/h2-9,14,19H,10-13,15-16H2,1H3,(H,23,26)
• InChIKey: CDRMQYARFZCUNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[3-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-[3-(methylthio)benzyl]-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.512356
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2498453
• LogD (pH = 7.4): 3.2498455
• Log P: 3.2498455
• 摩尔折射率: 111.2995 cm^3
• 极化性: 43.068718 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.58
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6