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

• ChemBase编号: 357671
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Nc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O/c1-14-5-7-15(8-6-14)20-18(25)23-11-9-16(10-12-23)24-13-17(21-22-24)19(2,3)4/h5-8,13,16H,9-12H2,1-4H3,(H,20,25)
• InChIKey: GVUURIYNNYGUNU-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-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-N-(4-methylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-N-(4-methylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.796883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.625954
• LogD (pH = 7.4): 3.6259573
• Log P: 3.6259575
• 摩尔折射率: 111.5076 cm^3
• 极化性: 37.55856 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.48
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3