3-(1-butyl-1H-imidazol-2-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 775885
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c(onc1C)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C18H26N4O2/c1-4-5-9-21-11-8-19-17(21)15-7-6-10-22(12-15)18(23)16-13(2)20-24-14(16)3/h8,11,15H,4-7,9-10,12H2,1-3H3
• InChIKey: YVYBCJDYAIJCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-imidazol-2-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(1-butylimidazol-2-yl)-1-(dimethyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-[(3,5-dimethylisoxazol-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): 1.2767534
• LogD (pH = 7.4): 1.9155769
• Log P: 1.9444946
• 摩尔折射率: 93.921 cm^3
• 极化性: 34.870785 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: 1.0
• LOG S: -2.46
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5