4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine

• ChemBase编号: 716662
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-14-12-18(15(2)25-14)20(24)22-9-6-17(7-10-22)19-21-8-11-23(19)13-16-4-3-5-16/h8,11-12,16-17H,3-7,9-10,13H2,1-2H3
• InChIKey: HIWWXCQYEXEICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2,5-dimethylfuran-3-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2,5-dimethyl-3-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8533732
• LogD (pH = 7.4): 2.5032077
• Log P: 2.5337253
• 摩尔折射率: 98.374 cm^3
• 极化性: 36.852142 Å^3
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4