4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine

• ChemBase编号: 572318
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)OC)CC1)CC1CCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-17-6-5-16(25-17)19(23)21-10-7-15(8-11-21)18-20-9-12-22(18)13-14-3-2-4-14/h5-6,9,12,14-15H,2-4,7-8,10-11,13H2,1H3
• InChIKey: CVFKCIYYNNWDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(5-methoxyfuran-2-carbonyl)piperidine
• 别名: 4-[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): 1.3058715
• LogD (pH = 7.4): 1.955706
• Log P: 1.9862235
• 摩尔折射率: 93.6686 cm^3
• 极化性: 35.868137 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: 2.73
• LOG S: -4.04
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5