ethyl 3-benzyl-1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 605070
• 分子式: C22H24F2N2O3
• 平均质量: 402.4343664
• 单一同位素质量: 402.17549908
• SMILES: C1(CN(C(=O)Nc2c(cc(cc2)F)F)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C22H24F2N2O3/c1-2-29-20(27)22(14-16-7-4-3-5-8-16)11-6-12-26(15-22)21(28)25-19-10-9-17(23)13-18(19)24/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: HBDZZLHVLSTMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-{[(2,4-difluorophenyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.525962
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4762735
• LogD (pH = 7.4): 4.476243
• Log P: 4.4762735
• 摩尔折射率: 106.7665 cm^3
• 极化性: 40.086227 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: 4.54
• LOG S: -6.65
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4