4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2-methyloxolane-2-carbonyl)piperidine

• ChemBase编号: 482848
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)C2(OCCC2)C)CC1
• Canonical SMILES: O=C(C1(C)CCCO1)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-16(2,3)14-12-21(19-18-14)13-6-9-20(10-7-13)15(22)17(4)8-5-11-23-17/h12-13H,5-11H2,1-4H3
• InChIKey: FVTMEJCBNMOXAR-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-(2-methyloxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(2-methyloxolane-2-carbonyl)piperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[(2-methyltetrahydrofuran-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0812318
• LogD (pH = 7.4): 2.0812352
• Log P: 2.0812352
• 摩尔折射率: 99.7876 cm^3
• 极化性: 34.266735 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.53
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3