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

• ChemBase编号: 722894
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C19H26N4O2/c1-13-17(25-14(2)21-13)19(24)22-9-6-16(7-10-22)18-20-8-11-23(18)12-15-4-3-5-15/h8,11,15-16H,3-7,9-10,12H2,1-2H3
• InChIKey: WJMCAVCYQQFHML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4303316
• LogD (pH = 7.4): 1.080167
• Log P: 1.1106845
• 摩尔折射率: 95.1803 cm^3
• 极化性: 35.989586 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.08
• LOG S: -3.08
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4