1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 453392
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCn1cncn1
• InChI: InChI=1S/C16H22N6O/c1-13-9-15(10-14(2)19-13)20-5-7-21(8-6-20)16(23)3-4-22-12-17-11-18-22/h9-12H,3-8H2,1-2H3
• InChIKey: JYGGZFLJWXCKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.058347
• LogD (pH = 7.4): -1.7587774
• Log P: -0.1467005
• 摩尔折射率: 100.1098 cm^3
• 极化性: 33.006107 Å^3
• 极化表面积: 67.15 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: 0.09
• LOG S: -2.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4