4-{1-butyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}pyridine

• ChemBase编号: 721805
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1c(n(nc1CC1CCN(CC1)C)CCCC)c1ccncc1
• Canonical SMILES: CCCCn1nc(nc1c1ccncc1)CC1CCN(CC1)C
• InChI: InChI=1S/C18H27N5/c1-3-4-11-23-18(16-5-9-19-10-6-16)20-17(21-23)14-15-7-12-22(2)13-8-15/h5-6,9-10,15H,3-4,7-8,11-14H2,1-2H3
• InChIKey: SNTFQRXPZZFKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34406546
• LogD (pH = 7.4): 1.351178
• Log P: 2.8816578
• 摩尔折射率: 115.8796 cm^3
• 极化性: 36.53211 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6