N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 849127
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CC1C(=O)NCCN1C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CC1N(C)CCNC1=O)C
• InChI: InChI=1S/C16H24N4O3/c1-10-7-11(2)19-16(23-4)12(10)9-18-14(21)8-13-15(22)17-5-6-20(13)3/h7,13H,5-6,8-9H2,1-4H3,(H,17,22)(H,18,21)
• InChIKey: XOIWFHGWRSWZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.641661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2418263
• LogD (pH = 7.4): -0.20938995
• Log P: -0.15457442
• 摩尔折射率: 86.9359 cm^3
• 极化性: 33.45447 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.5
• LOG S: -2.42
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5