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

• ChemBase编号: 377431
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H26N4O2/c1-2-16-17(21-13-25-16)19(24)23-9-4-7-15(12-23)18-20-8-10-22(18)11-14-5-3-6-14/h8,10,13-15H,2-7,9,11-12H2,1H3
• InChIKey: JXOHGYKAODCHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.533453
• LogD (pH = 7.4): 2.1713066
• Log P: 2.20009
• 摩尔折射率: 95.4183 cm^3
• 极化性: 36.064167 Å^3
• 极化表面积: 64.16 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: 0.98
• LOG S: -2.53
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5