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

• ChemBase编号: 759338
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2nocc2)CCC1)c1cscc1
• Canonical SMILES: O=C(c1ccon1)N1CCCC(C1)Cn1nnc(c1)c1ccsc1
• InChI: InChI=1S/C16H17N5O2S/c22-16(14-3-6-23-18-14)20-5-1-2-12(8-20)9-21-10-15(17-19-21)13-4-7-24-11-13/h3-4,6-7,10-12H,1-2,5,8-9H2
• InChIKey: PXSPNTMJSDJTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazole-3-carbonyl)-3-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(1,2-oxazole-3-carbonyl)-3-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-(isoxazol-3-ylcarbonyl)-3-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1941748
• LogD (pH = 7.4): 2.1941757
• Log P: 2.1941757
• 摩尔折射率: 101.3704 cm^3
• 极化性: 34.658184 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: 1.35
• LOG S: -2.85
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4