6-methoxy-3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 357815
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-27-19-3-4-20-17(14-19)13-18(21(26)23-20)15-24-10-5-16(6-11-24)7-12-25-9-2-8-22-25/h2-4,8-9,13-14,16H,5-7,10-12,15H2,1H3,(H,23,26)
• InChIKey: SGLTYGLTAMSOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-({4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 6-methoxy-3-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.072675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6993056
• LogD (pH = 7.4): 1.0054249
• Log P: 2.3279552
• 摩尔折射率: 119.5214 cm^3
• 极化性: 40.519375 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6