1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 720375
• 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)c3ccc(cc3)C)CC2)ncoc1C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)C(=O)c1ncoc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-3-5-15(6-4-13)17-11-24(22-21-17)16-7-9-23(10-8-16)19(25)18-14(2)26-12-20-18/h3-6,11-12,16H,7-10H2,1-2H3
• InChIKey: JTRIFHJPBJZBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 1-(5-methyl-1,3-oxazole-4-carbonyl)-4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidine
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-[4-(4-methylphenyl)-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): 2.201904
• LogD (pH = 7.4): 2.201905
• Log P: 2.201905
• 摩尔折射率: 109.0037 cm^3
• 极化性: 37.63658 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3