1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 753508
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCC(n3nnc(c3)c3ccccc3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-2-17-18(20-13-26-17)19(25)23-10-8-15(9-11-23)24-12-16(21-22-24)14-6-4-3-5-7-14/h3-7,12-13,15H,2,8-11H2,1H3
• InChIKey: DVERFBBTOOUPSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2110052
• LogD (pH = 7.4): 2.211006
• Log P: 2.2110062
• 摩尔折射率: 108.4865 cm^3
• 极化性: 37.713802 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.55
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4