4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide

• ChemBase编号: 845224
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Nc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Nc1c(C)noc1C
• InChI: InChI=1S/C17H26N6O2/c1-11-15(12(2)25-20-11)18-16(24)22-8-6-13(7-9-22)23-10-14(19-21-23)17(3,4)5/h10,13H,6-9H2,1-5H3,(H,18,24)
• InChIKey: QNRIAXSEBWOIAC-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)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-(dimethyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(3,5-dimethyl-4-isoxazolyl)-1-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 35.36699 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.716131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.807993
• LogD (pH = 7.4): 1.8078135
• Log P: 1.808013
• 摩尔折射率: 107.6496 cm^3

Provided by Chembridge

• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.98