6-methyl-3-({4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 503060
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C21H28N4O2/c1-16-4-5-19-17(12-16)13-18(21(27)22-19)14-23-8-10-24(11-9-23)15-20(26)25-6-2-3-7-25/h4-5,12-13H,2-3,6-11,14-15H2,1H3,(H,22,27)
• InChIKey: RIACOCYGSGSQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-({4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-({4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 6-methyl-3-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60084176
• LogD (pH = 7.4): 0.9985249
• Log P: 1.3053994
• 摩尔折射率: 109.4703 cm^3
• 极化性: 40.97561 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.39
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 4