4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)quinoline

• ChemBase编号: 443223
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: N1(Cc2c3c(ncc2)cccc3)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H24N4/c1-17-5-4-9-22-21(17)16-25-13-11-24(12-14-25)15-18-8-10-23-20-7-3-2-6-19(18)20/h2-10H,11-16H2,1H3
• InChIKey: ACOYUFUMPCOERV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)quinoline
• IUPAC传统名: 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)quinoline
• 别名: 4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-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): 0.41330332
• LogD (pH = 7.4): 2.219305
• Log P: 3.0211108
• 摩尔折射率: 101.5468 cm^3
• 极化性: 40.875473 Å^3
• 极化表面积: 32.26 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: 3.01
• LOG S: -1.89
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4