4-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 405324
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: N1(Cc2c3c(ncc2)cccc3)C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CN1CCN(CC1)CCC1CCCCN1Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H32N4/c1-24-14-16-25(17-15-24)13-10-20-6-4-5-12-26(20)18-19-9-11-23-22-8-3-2-7-21(19)22/h2-3,7-9,11,20H,4-6,10,12-18H2,1H3
• InChIKey: GMRBFTOODDQYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 4-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline
• 别名: 4-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2068298
• LogD (pH = 7.4): -0.48258105
• Log P: 2.9081542
• 摩尔折射率: 109.2688 cm^3
• 极化性: 44.1164 Å^3
• 极化表面积: 22.61 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.94
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5