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

• ChemBase编号: 741632
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C20H26N2O3/c1-15-13-19(23)17-8-3-4-9-18(17)22(15)14-20(24)21-11-6-5-7-16(21)10-12-25-2/h3-4,8-9,13,16H,5-7,10-12,14H2,1-2H3
• InChIKey: XTZRDVIBQJWKIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97466
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.029444
• LogD (pH = 7.4): 2.0294454
• Log P: 2.0294454
• 摩尔折射率: 100.4939 cm^3
• 极化性: 37.498978 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: 2.43
• LOG S: -3.77
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 5