N-methyl-2-[methyl(piperidin-4-yl)amino]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 626952
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(CN(C1CCNCC1)C)N(CCc1ncccc1)C
• Canonical SMILES: CN(C1CCNCC1)CC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C16H26N4O/c1-19(12-8-14-5-3-4-9-18-14)16(21)13-20(2)15-6-10-17-11-7-15/h3-5,9,15,17H,6-8,10-13H2,1-2H3
• InChIKey: WGIXNNOHORQQOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(piperidin-4-yl)amino]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[methyl(piperidin-4-yl)amino]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-piperidin-4-yl-N~1~-(2-pyridin-2-ylethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.620034
• LogD (pH = 7.4): -2.9801009
• Log P: -0.2223942
• 摩尔折射率: 84.4776 cm^3
• 极化性: 33.219597 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.45
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6