2-amino-4-(oxolan-3-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 438871
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(nc(cc1C1COCC1)c1ccc(N2CCCCC2)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C21H24N4O/c22-13-19-18(16-8-11-26-14-16)12-20(24-21(19)23)15-4-6-17(7-5-15)25-9-2-1-3-10-25/h4-7,12,16H,1-3,8-11,14H2,(H2,23,24)
• InChIKey: LSZBWIWPUPQUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(oxolan-3-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(oxolan-3-yl)-6-[4-(piperidin-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-piperidin-1-ylphenyl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.549955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.339793
• LogD (pH = 7.4): 3.4233913
• Log P: 3.4245646
• 摩尔折射率: 105.0335 cm^3
• 极化性: 40.232265 Å^3
• 极化表面积: 75.17 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: 1
• Log P: 3.4
• LOG S: -4.91
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3