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

• ChemBase编号: 641358
• 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)ccc(c2)OC)CN1CCN(CCc2ccncc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C22H26N4O2/c1-28-20-3-2-18-14-19(22(27)24-21(18)15-20)16-26-12-10-25(11-13-26)9-6-17-4-7-23-8-5-17/h2-5,7-8,14-15H,6,9-13,16H2,1H3,(H,24,27)
• InChIKey: LILJAVVKTMVTNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84718597
• LogD (pH = 7.4): 1.0685371
• Log P: 1.9055784
• 摩尔折射率: 112.8618 cm^3
• 极化性: 42.50267 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.04
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6