ethyl 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylate

• ChemBase编号: 825291
• 分子式: C22H23ClF2N2O3
• 平均质量: 436.8794264
• 单一同位素质量: 436.13652673
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1F)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H23ClF2N2O3/c1-2-30-20(28)22(14-15-3-5-16(23)6-4-15)9-11-27(12-10-22)21(29)26-19-8-7-17(24)13-18(19)25/h3-8,13H,2,9-12,14H2,1H3,(H,26,29)
• InChIKey: DCMRIXCRNOVICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-{[(2,4-difluorophenyl)amino]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.529852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9244103
• LogD (pH = 7.4): 4.9243803
• Log P: 4.924411
• 摩尔折射率: 111.7253 cm^3
• 极化性: 42.010418 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: 4.28
• LOG S: -6.06
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4