4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoline

• ChemBase编号: 459342
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: N1(c2c(cncc2)C)CCN(Cc2c3c(ncc2)cccc3)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H24N4/c1-17-15-22-9-8-21(17)25-12-4-11-24(13-14-25)16-18-7-10-23-20-6-3-2-5-19(18)20/h2-3,5-10,15H,4,11-14,16H2,1H3
• InChIKey: NYMGDDMDXNBQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoline
• IUPAC传统名: 4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}quinoline
• 别名: 4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-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): -0.82677734
• LogD (pH = 7.4): 0.93598086
• Log P: 3.1662457
• 摩尔折射率: 102.8203 cm^3
• 极化性: 40.466785 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.44
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3