5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 466523
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H19N3OS/c19-12-15-7-6-14(13-20-15)18(22)21-10-2-1-4-16(21)8-9-17-5-3-11-23-17/h3,5-7,11,13,16H,1-2,4,8-10H2
• InChIKey: CXLDXDLISLUWNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• IUPAC传统名: 5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}pyridine-2-carbonitrile
• 别名: 5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5762293
• LogD (pH = 7.4): 3.5762298
• Log P: 3.5762298
• 摩尔折射率: 90.9472 cm^3
• 极化性: 34.512295 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: 2.46
• LOG S: -3.94
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 4