1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 491151
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(CC(=O)N2C(CCOC)CCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: COCCC1CCCCN1C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H26N2O3/c1-24-13-11-16-7-4-5-12-20(16)19(23)14-21-17-8-3-2-6-15(17)9-10-18(21)22/h2-3,6,8,16H,4-5,7,9-14H2,1H3
• InChIKey: YNKCXTPYWZYWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.250582
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4221952
• LogD (pH = 7.4): 1.4221952
• Log P: 1.4221952
• 摩尔折射率: 92.7231 cm^3
• 极化性: 35.908802 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5