N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 484983
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)CC1CCCCN1C)C
• InChI: InChI=1S/C17H27N3O/c1-13-9-14(2)18-15(10-13)12-20(4)17(21)11-16-7-5-6-8-19(16)3/h9-10,16H,5-8,11-12H2,1-4H3
• InChIKey: CZEFSFKOCBMXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9487469
• LogD (pH = 7.4): -0.30785468
• Log P: 1.6887723
• 摩尔折射率: 85.7661 cm^3
• 极化性: 33.37926 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.26
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4