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

• ChemBase编号: 356997
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)c2cc(c(cc2C)C)C)CC1
• Canonical SMILES: Cc1cc(C)c(cc1C(=O)N1CCC(CC1)n1nnc(c1)C1CC1)C
• InChI: InChI=1S/C20H26N4O/c1-13-10-15(3)18(11-14(13)2)20(25)23-8-6-17(7-9-23)24-12-19(21-22-24)16-4-5-16/h10-12,16-17H,4-9H2,1-3H3
• InChIKey: AZDDGVGHRGVQPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5795314
• LogD (pH = 7.4): 3.5795355
• Log P: 3.5795355
• 摩尔折射率: 110.8255 cm^3
• 极化性: 37.175797 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.11
• LOG S: -3.47
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3