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

• ChemBase编号: 568537
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)CC1CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H27N3O3/c1-25-14-17-5-6-18(26-17)20(24)22-10-7-16(8-11-22)19-21-9-12-23(19)13-15-3-2-4-15/h5-6,9,12,15-16H,2-4,7-8,10-11,13-14H2,1H3
• InChIKey: FYYKOOYDQZPQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[5-(methoxymethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1700295
• LogD (pH = 7.4): 1.8198642
• Log P: 1.8503816
• 摩尔折射率: 99.3967 cm^3
• 极化性: 37.710606 Å^3
• 极化表面积: 60.5 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6