2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 591514
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(C(=O)NC2CCN(CC2)C2CCSCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H25N3O2S/c24-19-13-17(16-3-1-2-4-18(16)22-19)20(25)21-14-5-9-23(10-6-14)15-7-11-26-12-8-15/h1-4,13-15H,5-12H2,(H,21,25)(H,22,24)
• InChIKey: RUFGHJIMAFBQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.373254
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9871503
• LogD (pH = 7.4): -0.6630824
• Log P: 1.3844293
• 摩尔折射率: 107.9015 cm^3
• 极化性: 40.739803 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3