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

• ChemBase编号: 847202
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c1(C(=O)N2CCC(CC2)CSC)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1cc(CC)[nH]c(=O)c1
• InChI: InChI=1S/C15H22N2O2S/c1-3-13-8-12(9-14(18)16-13)15(19)17-6-4-11(5-7-17)10-20-2/h8-9,11H,3-7,10H2,1-2H3,(H,16,18)
• InChIKey: SSULFKPCGQHIIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.937922
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2339566
• LogD (pH = 7.4): 1.2338479
• Log P: 1.2339593
• 摩尔折射率: 85.2251 cm^3
• 极化性: 31.89708 Å^3
• 极化表面积: 49.41 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.23
• 极化表面积: 53.17 Å^2