2-ethoxy-5-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 693981
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(c(ncc1)c1cnc(cc1)OCC)CC1N(C)CCCC1
• Canonical SMILES: CCOc1ccc(cn1)c1nccn1CC1CCCCN1C
• InChI: InChI=1S/C17H24N4O/c1-3-22-16-8-7-14(12-19-16)17-18-9-11-21(17)13-15-6-4-5-10-20(15)2/h7-9,11-12,15H,3-6,10,13H2,1-2H3
• InChIKey: GRPQOAVATAEWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 2-ethoxy-5-{1-[(1-methylpiperidin-2-yl)methyl]imidazol-2-yl}pyridine
• 别名: 2-ethoxy-5-{1-[(1-methylpiperidin-2-yl)methyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9833384
• LogD (pH = 7.4): 0.80020064
• Log P: 2.6079216
• 摩尔折射率: 98.2108 cm^3
• 极化性: 34.48797 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.78
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5