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

• ChemBase编号: 337125
• 分子式: C18H21ClFN5O3
• 平均质量: 409.8424432
• 单一同位素质量: 409.13169546
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H21ClFN5O3/c1-2-28-18(27)24-7-5-14(6-8-24)21-17(26)16-11-25(23-22-16)10-12-3-4-13(20)9-15(12)19/h3-4,9,11,14H,2,5-8,10H2,1H3,(H,21,26)
• InChIKey: ZQWLWCZDXBIYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(2-chloro-4-fluorobenzyl)-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): 2.1814158
• LogD (pH = 7.4): 2.1814017
• Log P: 2.181416
• 摩尔折射率: 112.6498 cm^3
• 极化性: 38.10749 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: 2.18
• LOG S: -5.94
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4