1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 835493
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: N1(c2ncccc2C)CCN(C(=O)CCCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCCn1cncn1
• InChI: InChI=1S/C16H22N6O/c1-14-4-2-6-18-16(14)21-10-8-20(9-11-21)15(23)5-3-7-22-13-17-12-19-22/h2,4,6,12-13H,3,5,7-11H2,1H3
• InChIKey: BWBDMBYZDFNPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(3-methyl-2-pyridinyl)-4-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17229658
• LogD (pH = 7.4): 0.8720283
• Log P: 0.9870993
• 摩尔折射率: 101.0365 cm^3
• 极化性: 33.084957 Å^3
• 极化表面积: 67.15 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: -0.08
• LOG S: -2.73
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5