2-[4-(dimethylamino)phenyl]-N-[(1-methylpiperidin-4-yl)methyl]acetamide

• ChemBase编号: 589425
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(CCC(CNC(=O)Cc2ccc(N(C)C)cc2)CC1)C
• Canonical SMILES: CN1CCC(CC1)CNC(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H27N3O/c1-19(2)16-6-4-14(5-7-16)12-17(21)18-13-15-8-10-20(3)11-9-15/h4-7,15H,8-13H2,1-3H3,(H,18,21)
• InChIKey: IMCYGSYNERPZHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.180273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7241344
• LogD (pH = 7.4): -0.09312414
• Log P: 1.6231782
• 摩尔折射率: 88.7822 cm^3
• 极化性: 33.73597 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5