N-(4-hexylphenyl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 824604
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1ccc(cc1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C20H29N5O/c1-2-3-4-5-7-16-9-11-18(12-10-16)23-20(26)25-13-6-8-17(14-25)19-21-15-22-24-19/h9-12,15,17H,2-8,13-14H2,1H3,(H,23,26)(H,21,22,24)
• InChIKey: DOIAXAWYODAIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hexylphenyl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(4-hexylphenyl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(4-hexylphenyl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5305498
• LogD (pH = 7.4): 3.529431
• Log P: 3.53078
• 摩尔折射率: 106.6912 cm^3
• 极化性: 39.47928 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.61
• LOG S: -4.88
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7