6-methyl-5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinoline

• ChemBase编号: 688417
• 分子式: C22H26N4
• 平均质量: 346.46864
• 单一同位素质量: 346.21574685
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1CN1CCCN(CC1)Cc1cccnc1)cccn2
• InChI: InChI=1S/C22H26N4/c1-18-7-8-22-20(6-3-10-24-22)21(18)17-26-12-4-11-25(13-14-26)16-19-5-2-9-23-15-19/h2-3,5-10,15H,4,11-14,16-17H2,1H3
• InChIKey: UEJPQTLDCYIICV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinoline
• IUPAC传统名: 6-methyl-5-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinoline
• 别名: 6-methyl-5-{[4-(pyridin-3-ylmethyl)-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): -0.5080298
• LogD (pH = 7.4): 0.913138
• Log P: 2.9995987
• 摩尔折射率: 106.9344 cm^3
• 极化性: 42.71967 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: 1.98
• LOG S: -1.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4