1-methyl-3-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 667518
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C21H27N3O3/c1-22-19-5-3-2-4-17(19)14-18(20(22)25)15-23-8-6-16(7-9-23)21(26)24-10-12-27-13-11-24/h2-5,14,16H,6-13,15H2,1H3
• InChIKey: GZKJXFNCXUUCJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1118517
• LogD (pH = 7.4): -0.3641331
• Log P: 0.779754
• 摩尔折射率: 105.3257 cm^3
• 极化性: 40.220863 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 3