6-methoxy-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 695816
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(C(=O)N2CCN(c3ncccc3C)CC2)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H24N4O3/c1-14-4-3-7-22-20(14)24-8-10-25(11-9-24)21(27)17-13-19(26)23-18-6-5-15(28-2)12-16(17)18/h3-7,12,17H,8-11,13H2,1-2H3,(H,23,26)
• InChIKey: HHVBIBAWNRUFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-methoxy-4-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-methoxy-4-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69139725
• LogD (pH = 7.4): 1.73548
• Log P: 1.8505479
• 摩尔折射率: 108.251 cm^3
• 极化性: 40.13665 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.19
• LOG S: -2.99
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3