N-(quinolin-8-yl)-4-(thian-4-yl)piperazine-1-carboxamide

• ChemBase编号: 631095
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N1CCN(CC1)C1CCSCC1)Nc1c2ncccc2ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Nc1cccc2c1nccc2
• InChI: InChI=1S/C19H24N4OS/c24-19(21-17-5-1-3-15-4-2-8-20-18(15)17)23-11-9-22(10-12-23)16-6-13-25-14-7-16/h1-5,8,16H,6-7,9-14H2,(H,21,24)
• InChIKey: KWACVXDBLSAWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(quinolin-8-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(quinolin-8-yl)-4-(thian-4-yl)piperazine-1-carboxamide
• 别名: N-quinolin-8-yl-4-(tetrahydro-2H-thiopyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.761693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11686123
• LogD (pH = 7.4): 1.6210743
• Log P: 2.1821973
• 摩尔折射率: 103.8156 cm^3
• 极化性: 40.83616 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.27
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2