5-acetyl-6-methyl-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 339507
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H24N2O3S/c1-13-17(14(2)23)12-18(19(24)21-13)20(25)22-10-4-3-6-15(22)8-9-16-7-5-11-26-16/h5,7,11-12,15H,3-4,6,8-10H2,1-2H3,(H,21,24)
• InChIKey: DRAFNURGCMAORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.188872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4919755
• LogD (pH = 7.4): 2.491359
• Log P: 2.4919841
• 摩尔折射率: 103.9293 cm^3
• 极化性: 39.01342 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 5