3-methyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 727155
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(c2ncc(cc2C)c2ccc(C(N3CCCCC3)C)cc2)cnnc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc(c(c1)C)n1cnnc1)N1CCCCC1
• InChI: InChI=1S/C21H25N5/c1-16-12-20(13-22-21(16)26-14-23-24-15-26)19-8-6-18(7-9-19)17(2)25-10-4-3-5-11-25/h6-9,12-15,17H,3-5,10-11H2,1-2H3
• InChIKey: HTYRXLSCBSJEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-methyl-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-methyl-5-[4-(1-piperidin-1-ylethyl)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.078614525
• LogD (pH = 7.4): 1.1814749
• Log P: 3.5217285
• 摩尔折射率: 117.6601 cm^3
• 极化性: 41.408775 Å^3
• 极化表面积: 46.84 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: 2.95
• LOG S: -3.24
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4