4-hydroxy-N-[2-(propylsulfanyl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 691706
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C20H25N3O2S/c1-2-14-26-18-8-4-3-7-17(18)22-19(24)23-12-9-20(25,10-13-23)16-6-5-11-21-15-16/h3-8,11,15,25H,2,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: NDQVPZBSKUDPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(propylsulfanyl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(propylsulfanyl)phenyl]-4-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-[2-(propylthio)phenyl]-4-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.429679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4226809
• LogD (pH = 7.4): 2.476416
• Log P: 2.4771614
• 摩尔折射率: 107.5414 cm^3
• 极化性: 40.860184 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.69
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5