ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 611274
• 分子式: C22H24ClFN2O3
• 平均质量: 418.8889632
• 单一同位素质量: 418.14594854
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H24ClFN2O3/c1-2-29-20(27)22(15-16-3-5-17(23)6-4-16)11-13-26(14-12-22)21(28)25-19-9-7-18(24)8-10-19/h3-10H,2,11-15H2,1H3,(H,25,28)
• InChIKey: NOSODVSZSPXVJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)carbamoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(4-fluorophenyl)carbamoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[(4-fluorophenyl)amino]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.717224
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.781709
• LogD (pH = 7.4): 4.7817087
• Log P: 4.781709
• 摩尔折射率: 111.5089 cm^3
• 极化性: 42.27224 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4