5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 319166
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H19N3OS/c1-14-4-2-3-5-18(14)24-17-8-10-22(11-9-17)19(23)15-6-7-16(12-20)21-13-15/h2-7,13,17H,8-11H2,1H3
• InChIKey: OOUAYZSNWCRIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0394769
• LogD (pH = 7.4): 3.0394773
• Log P: 3.0394773
• 摩尔折射率: 97.542 cm^3
• 极化性: 36.98221 Å^3
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.05
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3