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

• ChemBase编号: 675187
• 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)C(C)C)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)c1nccn1C(C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-5-15-20-13(4)16(24-15)18(23)21-9-6-7-14(11-21)17-19-8-10-22(17)12(2)3/h8,10,12,14H,5-7,9,11H2,1-4H3
• InChIKey: FZFFCLDKTSMNGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8602846
• LogD (pH = 7.4): 1.4879545
• Log P: 1.5153649
• 摩尔折射率: 92.2776 cm^3
• 极化性: 34.87337 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: -2.99
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4