2-benzyl-N-(2,6-dimethylpyridin-3-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 863340
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1ccccc1)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)Nc1ccc(nc1C)C
• InChI: InChI=1S/C19H22N4O2/c1-13-8-9-16(14(2)21-13)22-19(25)23-11-10-20-18(24)17(23)12-15-6-4-3-5-7-15/h3-9,17H,10-12H2,1-2H3,(H,20,24)(H,22,25)
• InChIKey: NMOHBUMRRGZIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-(2,6-dimethylpyridin-3-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-benzyl-N-(2,6-dimethylpyridin-3-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-benzyl-N-(2,6-dimethylpyridin-3-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.459084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8516021
• LogD (pH = 7.4): 1.3074487
• Log P: 1.3181131
• 摩尔折射率: 96.3646 cm^3
• 极化性: 36.41831 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.46
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3