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

• ChemBase编号: 542907
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: S(=O)(=O)(c1ccc(CN2CC(c3cc(ncc3)c3ccncc3)CC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C22H23N3O2S/c1-28(26,27)21-4-2-17(3-5-21)15-25-13-9-20(16-25)19-8-12-24-22(14-19)18-6-10-23-11-7-18/h2-8,10-12,14,20H,9,13,15-16H2,1H3
• InChIKey: IRAFCDYBBAJILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[4-(methylsulfonyl)benzyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5164587
• LogD (pH = 7.4): 2.0458188
• Log P: 2.2572563
• 摩尔折射率: 111.1623 cm^3
• 极化性: 44.99427 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.55
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5