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

• ChemBase编号: 453652
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC)CC2)c(onc1C)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H22N4O2/c1-4-19-10-7-17-15(19)13-5-8-20(9-6-13)16(21)14-11(2)18-22-12(14)3/h7,10,13H,4-6,8-9H2,1-3H3
• InChIKey: HLVNDQQUSFXLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(1-ethylimidazol-2-yl)piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(1-ethyl-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): 0.1389804
• LogD (pH = 7.4): 0.790695
• Log P: 0.821496
• 摩尔折射率: 84.95 cm^3
• 极化性: 31.202047 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.62
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3