ethyl 4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-amido}piperidine-1-carboxylate

• ChemBase编号: 639502
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN5O3/c1-2-27-18(26)23-9-7-14(8-10-23)20-17(25)16-12-24(22-21-16)11-13-5-3-4-6-15(13)19/h3-6,12,14H,2,7-11H2,1H3,(H,20,25)
• InChIKey: MMXOTZZBONDPAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.832525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0387137
• LogD (pH = 7.4): 2.0386999
• Log P: 2.0387142
• 摩尔折射率: 112.4334 cm^3
• 极化性: 38.336437 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -5.58
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4