6-chloro-2-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 709017
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c12c(=O)cc([nH]c1ccc(c2)Cl)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(=O)c2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-20-5-6-21(11-14(20)4-7-22)10-13-9-17(23)15-8-12(18)2-3-16(15)19-13/h2-3,8-9,14,22H,4-7,10-11H2,1H3,(H,19,23)
• InChIKey: FCKXPCQKNDNVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-chloro-2-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 6-chloro-2-{[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]methyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.101614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43352434
• LogD (pH = 7.4): 1.253948
• Log P: 1.6946282
• 摩尔折射率: 95.7911 cm^3
• 极化性: 35.614784 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.99
• LOG S: -3.19
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4