2-{4-[(6-chloroquinolin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 645788
• 分子式: C22H31ClN4O
• 平均质量: 402.96074
• 单一同位素质量: 402.21863931
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)Cl)cc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C22H31ClN4O/c1-25-9-6-20(7-10-25)27-12-11-26(16-21(27)8-13-28)15-19-4-2-17-14-18(23)3-5-22(17)24-19/h2-5,14,20-21,28H,6-13,15-16H2,1H3
• InChIKey: QUSMPWLUHSTKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloroquinolin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-chloroquinolin-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(6-chloro-2-quinolinyl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.795312
• LogD (pH = 7.4): 0.13241231
• Log P: 2.0613644
• 摩尔折射率: 115.1337 cm^3
• 极化性: 46.499462 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.6
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5