6-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 825493
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: N1(c2nc(C#N)ccc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)c1cccc(n1)C#N
• InChI: InChI=1S/C19H19N3OS/c1-24-17-9-7-14(8-10-17)19(23)15-4-3-11-22(13-15)18-6-2-5-16(12-20)21-18/h2,5-10,15H,3-4,11,13H2,1H3
• InChIKey: VADAMVJXORUWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{3-[4-(methylthio)benzoyl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.266735
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3112803
• LogD (pH = 7.4): 4.311493
• Log P: 4.311496
• 摩尔折射率: 98.7967 cm^3
• 极化性: 37.25739 Å^3
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.85
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4