6-ethyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 794496
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c1-2-15-12-14(13-18(22)20-15)19(23)21-10-4-3-6-16(21)8-9-17-7-5-11-24-17/h5,7,11-13,16H,2-4,6,8-10H2,1H3,(H,20,22)
• InChIKey: MLEFTEVYIAOBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-ethyl-4-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.937914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0976338
• LogD (pH = 7.4): 3.0975266
• Log P: 3.097638
• 摩尔折射率: 98.8279 cm^3
• 极化性: 37.08204 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5