4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N-(2-ethoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 778336
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(c(ncc1)C1CCN(C(=O)Nc2c(OCC)cccc2)CC1)CC1CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-2-27-19-6-4-3-5-18(19)23-21(26)24-12-9-17(10-13-24)20-22-11-14-25(20)15-16-7-8-16/h3-6,11,14,16-17H,2,7-10,12-13,15H2,1H3,(H,23,26)
• InChIKey: GNRRJEYRWCSJTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.878769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1220975
• LogD (pH = 7.4): 2.7719185
• Log P: 2.8024497
• 摩尔折射率: 106.6333 cm^3
• 极化性: 40.306377 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6