1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one

• ChemBase编号: 394766
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)CC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)CC(C)(C)C
• InChI: InChI=1S/C17H30N4O/c1-16(2,3)11-15(22)20-9-7-13(8-10-20)21-12-14(18-19-21)17(4,5)6/h12-13H,7-11H2,1-6H3
• InChIKey: OXFZEKXSRALCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(3,3-dimethylbutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.937004
• LogD (pH = 7.4): 2.9370077
• Log P: 2.937008
• 摩尔折射率: 99.5862 cm^3
• 极化性: 34.2839 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4