1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 464628
• 分子式: C24H28N6O3
• 平均质量: 448.51752
• 单一同位素质量: 448.22228879
• SMILES: c1(C(=O)N2CC(Cn3nnc(C(=O)N4CCCC4)c3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H28N6O3/c1-17-21(22(26-33-17)19-9-3-2-4-10-19)24(32)29-13-7-8-18(14-29)15-30-16-20(25-27-30)23(31)28-11-5-6-12-28/h2-4,9-10,16,18H,5-8,11-15H2,1H3
• InChIKey: GLVPPRNDPHSRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3170838
• LogD (pH = 7.4): 2.317085
• Log P: 2.317085
• 摩尔折射率: 135.8271 cm^3
• 极化性: 47.21261 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.69
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 5