2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 643565
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C21H29N3O2/c25-12-9-18-15-23(10-11-24(18)17-5-1-2-6-17)14-16-13-21(26)19-7-3-4-8-20(19)22-16/h3-4,7-8,13,17-18,25H,1-2,5-6,9-12,14-15H2,(H,22,26)
• InChIKey: GURDAYKINZAXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-quinolinol

理论计算性质

JChem

• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.071309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7153751
• LogD (pH = 7.4): 0.88076943
• Log P: 2.1571767
• 摩尔折射率: 103.2719 cm^3
• 极化性: 41.88388 Å^3

Provided by Chembridge

• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -1.86