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

• ChemBase编号: 734353
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H26N4O3/c1-27-16-4-5-17-14(11-16)10-15(19(25)22-17)12-23-9-6-21-18(13-23)20(26)24-7-2-3-8-24/h4-5,10-11,18,21H,2-3,6-9,12-13H2,1H3,(H,22,25)
• InChIKey: PIOHXBLPWJAFKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1560023
• LogD (pH = 7.4): -0.39865038
• Log P: 0.46321517
• 摩尔折射率: 105.3429 cm^3
• 极化性: 39.893482 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4