3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 710871
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2oc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-17-8-7-16(25-17)19(23)22-10-3-6-15(13-22)18-20-9-11-21(18)12-14-4-2-5-14/h7-9,11,14-15H,2-6,10,12-13H2,1H3
• InChIKey: DAKJULRJSUTPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methoxy-2-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4754939
• LogD (pH = 7.4): 2.1133475
• Log P: 2.142131
• 摩尔折射率: 93.5146 cm^3
• 极化性: 35.868046 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.07
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5