N-methyl-2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 390377
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(ccn1)C(C)C)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)19-9-6-17-14(19)11-18-7-4-13(5-8-18)10-15(20)16-3/h6,9,12-13H,4-5,7-8,10-11H2,1-3H3,(H,16,20)
• InChIKey: PQQNJOQUCWWTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.652911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0110816
• LogD (pH = 7.4): 0.35304913
• Log P: 0.5448436
• 摩尔折射率: 80.6225 cm^3
• 极化性: 31.163122 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5