2-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 520035
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(=O)c2c([nH]1)cccc2)N1CCCC1
• InChI: InChI=1S/C19H22N4O3/c24-17-11-15(21-14-6-2-1-5-13(14)17)18(25)23-10-7-20-12-16(23)19(26)22-8-3-4-9-22/h1-2,5-6,11,16,20H,3-4,7-10,12H2,(H,21,24)
• InChIKey: FIYVRFCWBCXNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 8.26583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0580626
• LogD (pH = 7.4): 0.22464505
• Log P: 0.19342868
• 摩尔折射率: 99.6815 cm^3
• 极化性: 36.993515 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.0
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 2