4-(1-methyl-1H-imidazol-2-yl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine

• ChemBase编号: 637964
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1onc(c1)c1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H20N4O2/c1-22-12-9-20-18(22)15-7-10-23(11-8-15)19(24)17-13-16(21-25-17)14-5-3-2-4-6-14/h2-6,9,12-13,15H,7-8,10-11H2,1H3
• InChIKey: UAUVPXVKMWYHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(3-phenyl-5-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3909432
• LogD (pH = 7.4): 2.0542
• Log P: 2.0868335
• 摩尔折射率: 95.1019 cm^3
• 极化性: 36.75085 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: -0.16
• LOG S: -2.83
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3