N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 318641
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)Cc1ncccc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c1-26-18-8-5-15(6-9-18)12-22-20(25)16-7-10-19(24)23(13-16)14-17-4-2-3-11-21-17/h2-6,8-9,11,16H,7,10,12-14H2,1H3,(H,22,25)
• InChIKey: UEGXTMAPBRLPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(methylthio)benzyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.215077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8072973
• LogD (pH = 7.4): 1.8247561
• Log P: 1.8249837
• 摩尔折射率: 103.8654 cm^3
• 极化性: 40.321556 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5