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

• ChemBase编号: 531989
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)C(CCC)CCC)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C)CCC
• InChI: InChI=1S/C19H34N4O/c1-6-8-15(9-7-2)18(24)22-12-10-16(11-13-22)23-14-17(20-21-23)19(3,4)5/h14-16H,6-13H2,1-5H3
• InChIKey: ADLHEMIPFHVPIQ-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]-2-propylpentan-1-one
• IUPAC传统名: 1-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-propylpentan-1-one
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-(2-propylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2266283
• LogD (pH = 7.4): 4.226634
• Log P: 4.226634
• 摩尔折射率: 108.94 cm^3
• 极化性: 37.9659 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7