4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase编号: 465370
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c(noc1)c1ccccc1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-27-14-13-24-12-9-22-20(24)17-7-10-25(11-8-17)21(26)18-15-28-23-19(18)16-5-3-2-4-6-16/h2-6,9,12,15,17H,7-8,10-11,13-14H2,1H3
• InChIKey: IPIYJTLWRNAXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-[(3-phenylisoxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4474424
• LogD (pH = 7.4): 2.0903573
• Log P: 2.1198568
• 摩尔折射率: 106.2679 cm^3
• 极化性: 41.126076 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.07
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6