1-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 667715
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: N1(CC(=O)N2C(c3nccs3)CCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H21N3O2S/c23-17-9-8-14-5-1-2-6-15(14)22(17)13-18(24)21-11-4-3-7-16(21)19-20-10-12-25-19/h1-2,5-6,10,12,16H,3-4,7-9,11,13H2
• InChIKey: XMGLNTNQGGPEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.180323
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0176675
• LogD (pH = 7.4): 2.0178304
• Log P: 2.0178325
• 摩尔折射率: 96.0373 cm^3
• 极化性: 37.075428 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 3.04
• LOG S: -4.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3