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

• ChemBase编号: 857320
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: n1c2c(ccc1CN1CCC(CN3CCN(CC3)C)CC1)cccc2
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H30N4/c1-23-12-14-25(15-13-23)16-18-8-10-24(11-9-18)17-20-7-6-19-4-2-3-5-21(19)22-20/h2-7,18H,8-17H2,1H3
• InChIKey: AGZVIGWDGJYORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 2-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinoline
• 别名: 2-({4-[(4-methylpiperazin-1-yl)methyl]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): -3.051716
• LogD (pH = 7.4): 0.069793634
• Log P: 2.4882956
• 摩尔折射率: 104.319 cm^3
• 极化性: 42.269787 Å^3
• 极化表面积: 22.61 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: 0
• Log P: 1.56
• LOG S: -1.99
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4