N-[1-(thian-4-yl)piperidin-4-yl]quinoxaline-6-carboxamide

• ChemBase编号: 431097
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(c1cc2nccnc2cc1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(14-1-2-17-18(13-14)21-8-7-20-17)22-15-3-9-23(10-4-15)16-5-11-25-12-6-16/h1-2,7-8,13,15-16H,3-6,9-12H2,(H,22,24)
• InChIKey: FULBIDMBUOMJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]quinoxaline-6-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]quinoxaline-6-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]quinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9000225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1025789
• LogD (pH = 7.4): -0.73769206
• Log P: 1.2528611
• 摩尔折射率: 101.3297 cm^3
• 极化性: 40.442184 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3