N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 498810
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c([nH]cc1C)CN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)19-7-5-13(6-8-19)15(20)18(4)10-14-16-9-12(3)17-14/h9,11,13H,5-8,10H2,1-4H3,(H,16,17)
• InChIKey: DCIGZIUFRSBEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.999568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4761662
• LogD (pH = 7.4): -1.4579879
• Log P: 0.48761234
• 摩尔折射率: 80.6389 cm^3
• 极化性: 31.168419 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.74
• LOG S: -1.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4