6-methyl-2-oxo-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 747801
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C19H21N3O2S/c1-13-17(11-14(12-20)18(23)21-13)19(24)22-9-3-2-5-15(22)7-8-16-6-4-10-25-16/h4,6,10-11,15H,2-3,5,7-9H2,1H3,(H,21,23)
• InChIKey: BTOUGDXXYOCMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-oxo-5-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyridine-3-carbonitrile
• 别名: 6-methyl-2-oxo-5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.8751497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3711164
• LogD (pH = 7.4): 1.8890951
• Log P: 2.386974
• 摩尔折射率: 99.3575 cm^3
• 极化性: 36.942696 Å^3
• 极化表面积: 73.2 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: 1
• Log P: 2.0
• LOG S: -3.77
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 4