5-methoxy-2-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 546662
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-3-5-14(6-4-13)25-15-7-9-21(10-8-15)19(23)16-11-17(22)18(24-2)12-20-16/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)
• InChIKey: QIFXZUDYAIBCQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.248609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1516814
• LogD (pH = 7.4): 2.1459382
• Log P: 2.1517558
• 摩尔折射率: 102.6754 cm^3
• 极化性: 38.407642 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: 1.34
• LOG S: -2.96
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4