3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 460850
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Nc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-10-3-2-9-18(19)23-21(26)25-12-5-8-17(15-25)20-22-11-13-24(20)14-16-6-4-7-16/h2-3,9-11,13,16-17H,4-8,12,14-15H2,1H3,(H,23,26)
• InChIKey: WPVZSWXBDFGTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.882281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3794875
• LogD (pH = 7.4): 3.0173218
• Log P: 3.0461178
• 摩尔折射率: 106.3317 cm^3
• 极化性: 40.30644 Å^3
• 极化表面积: 59.39 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: 2.46
• LOG S: -3.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5