ethyl 1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 321275
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1nc2c(n1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O3/c1-2-31-22(30)23(14-17-8-10-18(24)11-9-17)12-5-13-27(16-23)21(29)15-28-25-19-6-3-4-7-20(19)26-28/h3-4,6-11H,2,5,12-16H2,1H3
• InChIKey: NMGQEHYIRWMTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• LOG S: -4.56
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 4.76

JChem

• 摩尔折射率: 124.4554 cm^3
• 极化性: 44.52583 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6137846
• LogD (pH = 7.4): 3.613785
• Log P: 3.613785