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

• ChemBase编号: 823241
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C15H26N4O/c1-12(2)19(11-14-16-8-10-18(14)4)15(20)13-7-5-6-9-17(13)3/h8,10,12-13H,5-7,9,11H2,1-4H3
• InChIKey: ZFYQNPVVVRSVDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5821131
• LogD (pH = 7.4): 0.52432775
• Log P: 1.0471133
• 摩尔折射率: 80.5341 cm^3
• 极化性: 31.16353 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: 0.77
• LOG S: -1.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4