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

• ChemBase编号: 569841
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: C1(CN(C(=O)NCCC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCCNC(=O)N1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C19H26F2N2O3/c1-3-9-22-18(25)23-10-5-8-19(13-23,17(24)26-4-2)12-14-6-7-15(20)11-16(14)21/h6-7,11H,3-5,8-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: SCCPKWQPVVETKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propylcarbamoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(propylcarbamoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(propylamino)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.0417795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.338035
• LogD (pH = 7.4): 3.3380356
• Log P: 3.3380356
• 摩尔折射率: 94.4807 cm^3
• 极化性: 36.072987 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3