N-(1-methanesulfonylpiperidin-4-yl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 603789
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C2c3c(NC(=O)C2)c(OC)ccc3)CC1)C
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-25-14-5-3-4-12-13(10-15(21)19-16(12)14)17(22)18-11-6-8-20(9-7-11)26(2,23)24/h3-5,11,13H,6-10H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: VWAIDSVUWHRNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-N-[1-(methylsulfonyl)piperidin-4-yl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.208606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2528353
• LogD (pH = 7.4): -1.2528416
• Log P: -1.2528352
• 摩尔折射率: 96.9312 cm^3
• 极化性: 37.621395 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.99
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 3