6-methoxy-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 613825
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H26N4O2/c1-16-4-3-7-23-21(16)15-26-10-8-25(9-11-26)14-18-12-17-13-19(28-2)5-6-20(17)24-22(18)27/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,27)
• InChIKey: PFKRGZBZMYSGEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14803429
• LogD (pH = 7.4): 1.8293927
• Log P: 2.2118106
• 摩尔折射率: 112.6258 cm^3
• 极化性: 42.502327 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.84
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5