2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 835040
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H27N3O2S/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/h1-4,14-15,17H,5-13H2,(H,21,25)(H,22,24)
• InChIKey: AHBNJADBUGMREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 2-oxo-N-[1-(thian-4-yl)piperidin-4-yl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 2-oxo-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.703655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3275256
• LogD (pH = 7.4): -0.9813301
• Log P: 1.0355632
• 摩尔折射率: 107.0489 cm^3
• 极化性: 40.913616 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: 1.34
• LOG S: -3.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3