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

• ChemBase编号: 776872
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: C1(CN(C(=O)Nc2c(cc(cc2)F)F)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1F)F)Cc1ccccc1C
• InChI: InChI=1S/C23H26F2N2O3/c1-3-30-21(28)23(14-17-8-5-4-7-16(17)2)11-6-12-27(15-23)22(29)26-20-10-9-18(24)13-19(20)25/h4-5,7-10,13H,3,6,11-12,14-15H2,1-2H3,(H,26,29)
• InChIKey: BDWHAKICYVVREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,4-difluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(2,4-difluorophenyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[(2,4-difluorophenyl)amino]carbonyl}-3-(2-methylbenzyl)-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): 4.9896946
• LogD (pH = 7.4): 4.989664
• Log P: 4.989695
• 摩尔折射率: 111.8077 cm^3
• 极化性: 41.843033 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: 4.99
• LOG S: -6.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4