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

• ChemBase编号: 355665
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)19-8-5-13(6-9-19)15(20)18(4)11-14-16-7-10-17(14)3/h7,10,12-13H,5-6,8-9,11H2,1-4H3
• InChIKey: RRMIVOPNKIRXSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.304242
• LogD (pH = 7.4): -1.3641474
• Log P: 0.5799182
• 摩尔折射率: 80.9441 cm^3
• 极化性: 31.163532 Å^3
• 极化表面积: 41.37 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: 0.52
• LOG S: -1.68
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4