3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 843992
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN2CCN(C(=O)C(C)(C)C)CC2)ccc1
• Canonical SMILES: Cn1cnc(n1)NC(=O)c1cccc(c1)CN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H28N6O2/c1-20(2,3)18(28)26-10-8-25(9-11-26)13-15-6-5-7-16(12-15)17(27)22-19-21-14-24(4)23-19/h5-7,12,14H,8-11,13H2,1-4H3,(H,22,23,27)
• InChIKey: QBSIYCFUYFEBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
• 别名: 3-{[4-(2,2-dimethylpropanoyl)piperazin-1-yl]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.905682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6408694
• LogD (pH = 7.4): 2.28099
• Log P: 2.3002043
• 摩尔折射率: 122.1814 cm^3
• 极化性: 41.059284 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.43
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5