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

• ChemBase编号: 400651
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H26N2O2S/c1-14(2)18-11-10-17(19(23)21-18)20(24)22-12-4-3-6-15(22)8-9-16-7-5-13-25-16/h5,7,10-11,13-15H,3-4,6,8-9,12H2,1-2H3,(H,21,23)
• InChIKey: JMAVCZGHRIAGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.693634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6147966
• LogD (pH = 7.4): 3.6146045
• Log P: 3.6148
• 摩尔折射率: 103.3746 cm^3
• 极化性: 38.921436 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: 3.18
• LOG S: -4.53
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5