1-(4-tert-butylbenzoyl)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase编号: 695161
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(n[nH]c1C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCC(CC1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C21H28N4O/c1-21(2,3)17-8-6-16(7-9-17)20(26)25-12-10-15(11-13-25)19-22-18(23-24-19)14-4-5-14/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,22,23,24)
• InChIKey: MSSDKMRLHYCTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)piperidine
• 别名: 1-(4-tert-butylbenzoyl)-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 8.546495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1283674
• LogD (pH = 7.4): 4.099753
• Log P: 4.128822
• 摩尔折射率: 104.7177 cm^3
• 极化性: 39.15955 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.9
• LOG S: -3.39
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4