5-methoxy-2-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 843942
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: c1(C(=O)N2CC(CSC)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1[nH]cc(c(=O)c1)OC
• InChI: InChI=1S/C14H20N2O3S/c1-19-13-7-15-11(6-12(13)17)14(18)16-5-3-4-10(8-16)9-20-2/h6-7,10H,3-5,8-9H2,1-2H3,(H,15,17)
• InChIKey: RNWNTCOLJSYLOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.248238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86631167
• LogD (pH = 7.4): 0.86056376
• Log P: 0.86638635
• 摩尔折射率: 82.379 cm^3
• 极化性: 30.771349 Å^3
• 极化表面积: 58.64 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: -0.53
• LOG S: -2.22
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4