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

• ChemBase编号: 392638
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(C)(C)C)CCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5O2/c1-12-8-14(19-24-12)16(23)21-7-5-6-13(9-21)10-22-11-15(18-20-22)17(2,3)4/h8,11,13H,5-7,9-10H2,1-4H3
• InChIKey: UNWUXAJYZMPDPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5111225
• LogD (pH = 7.4): 2.511126
• Log P: 2.511126
• 摩尔折射率: 102.944 cm^3
• 极化性: 34.100685 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: 1.42
• LOG S: -2.83
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4