4-[hydroxy(pyridin-2-yl)methyl]-N-[2-(propan-2-ylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 523925
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1c(SC(C)C)cccc1
• Canonical SMILES: CC(Sc1ccccc1NC(=O)N1CCC(CC1)C(c1ccccn1)O)C
• InChI: InChI=1S/C21H27N3O2S/c1-15(2)27-19-9-4-3-7-17(19)23-21(26)24-13-10-16(11-14-24)20(25)18-8-5-6-12-22-18/h3-9,12,15-16,20,25H,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: BNSWLCFPGPSTEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(pyridin-2-yl)methyl]-N-[2-(propan-2-ylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(pyridin-2-yl)methyl]-N-[2-(isopropylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 4-[hydroxy(pyridin-2-yl)methyl]-N-[2-(isopropylthio)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.409234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.048332
• LogD (pH = 7.4): 3.0970316
• Log P: 3.097696
• 摩尔折射率: 111.6369 cm^3
• 极化性: 42.70397 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: 2.07
• LOG S: -2.48
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5