5-methoxy-2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 698542
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccs3)C)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H20N2O4S/c1-11-5-7-25-17(11)16(22)12-4-3-6-20(10-12)18(23)13-8-14(21)15(24-2)9-19-13/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,19,21)
• InChIKey: OZUZDQXZAAQNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-({3-[(3-methyl-2-thienyl)carbonyl]piperidin-1-yl}carbonyl)pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.247573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.817276
• LogD (pH = 7.4): 1.8115191
• Log P: 1.8173506
• 摩尔折射率: 97.232 cm^3
• 极化性: 35.984337 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 79.47 Å^2
• 可自由旋转的化学键: 4