2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)quinoline

• ChemBase编号: 530974
• 分子式: C24H22N4
• 平均质量: 366.45828
• 单一同位素质量: 366.18444672
• SMILES: n1c2c(ccc1CN1CC(c3cc(ncc3)c3ccncc3)CC1)cccc2
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H22N4/c1-2-4-23-18(3-1)5-6-22(27-23)17-28-14-10-21(16-28)20-9-13-26-24(15-20)19-7-11-25-12-8-19/h1-9,11-13,15,21H,10,14,16-17H2
• InChIKey: JBSHLVJQSJBWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)quinoline
• IUPAC传统名: 2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)quinoline
• 别名: 4-[1-(quinolin-2-ylmethyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6395443
• LogD (pH = 7.4): 2.405707
• Log P: 3.6560743
• 摩尔折射率: 110.5578 cm^3
• 极化性: 45.797623 Å^3
• 极化表面积: 41.91 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: 3.27
• LOG S: -3.65
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4