ethyl 1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)piperidine-4-carboxylate

• ChemBase编号: 487960
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(N2CCC(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C24H33N5O3/c1-3-32-24(31)19-8-12-27(13-9-19)21-10-14-28(15-11-21)23(30)22-17-29(26-25-22)16-20-7-5-4-6-18(20)2/h4-7,17,19,21H,3,8-16H2,1-2H3
• InChIKey: KMEZECUKWRPSEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)piperidine-4-carboxylate
• 别名: ethyl 1'-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34475562
• LogD (pH = 7.4): 1.4034724
• Log P: 2.5445862
• 摩尔折射率: 134.8227 cm^3
• 极化性: 47.011223 Å^3
• 极化表面积: 80.56 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: 7
• 质子供体: 0
• Log P: 0.99
• LOG S: -4.14
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5