4-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1-phenylbutan-1-one

• ChemBase编号: 637679
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(c(nc(n1)C)CCCC(=O)c1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCCC(=O)c1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-15-20-19(23(21-15)17-11-13-22(2)14-12-17)10-6-9-18(24)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-14H2,1-2H3
• InChIKey: AVQXDZFKAIEOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.345695
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12899283
• LogD (pH = 7.4): 1.6343313
• Log P: 2.2742538
• 摩尔折射率: 107.9631 cm^3
• 极化性: 36.794563 Å^3
• 极化表面积: 51.02 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: 2.16
• LOG S: -2.42
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6