1-[2-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 591685
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(c(nc1c1ccccc1)CCN1CCC(C(=O)N)CC1)C(C)(C)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CCc1nc(nn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C20H29N5O/c1-20(2,3)25-17(22-19(23-25)16-7-5-4-6-8-16)11-14-24-12-9-15(10-13-24)18(21)26/h4-8,15H,9-14H2,1-3H3,(H2,21,26)
• InChIKey: HFGRWWHECSEJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(2-tert-butyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-[2-(1-tert-butyl-3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.052473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5239783
• LogD (pH = 7.4): 1.2344224
• Log P: 2.4989505
• 摩尔折射率: 126.1254 cm^3
• 极化性: 40.474266 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.94
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6