4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 606059
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(n2nnc(c2)C(C)(C)C)CC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N5O2/c1-12(2)14-10-15(25-20-14)17(24)22-8-6-13(7-9-22)23-11-16(19-21-23)18(3,4)5/h10-13H,6-9H2,1-5H3
• InChIKey: SJEGKPZWAYDXCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(3-isopropylisoxazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7184463
• LogD (pH = 7.4): 2.7184503
• Log P: 2.7184503
• 摩尔折射率: 107.1175 cm^3
• 极化性: 35.930332 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: 1.24
• LOG S: -2.77
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4