4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(4-ethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 458320
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Nc2ccc(cc2)CC)CC1
• Canonical SMILES: CCc1ccc(cc1)NC(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C20H29N5O/c1-5-15-6-8-16(9-7-15)21-19(26)24-12-10-17(11-13-24)25-14-18(22-23-25)20(2,3)4/h6-9,14,17H,5,10-13H2,1-4H3,(H,21,26)
• InChIKey: SCNQXWZKFPLHSI-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)-N-(4-ethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-(4-ethylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(4-ethylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.070523
• LogD (pH = 7.4): 4.070526
• Log P: 4.070526
• 摩尔折射率: 116.1086 cm^3
• 极化性: 39.398468 Å^3
• 极化表面积: 63.05 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: 2.62
• LOG S: -4.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4