7-fluoro-3-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 491554
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1CCN(CCc2ccncc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C21H23FN4O/c22-19-2-1-17-13-18(21(27)24-20(17)14-19)15-26-11-9-25(10-12-26)8-5-16-3-6-23-7-4-16/h1-4,6-7,13-14H,5,8-12,15H2,(H,24,27)
• InChIKey: BOLHCKDQHWNCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-3-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 7-fluoro-3-{[4-(2-pyridin-4-ylethyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52086866
• LogD (pH = 7.4): 1.3865399
• Log P: 2.2059517
• 摩尔折射率: 106.615 cm^3
• 极化性: 39.63265 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.09
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5