ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 467643
• 分子式: C21H29FN2O4
• 平均质量: 392.4643632
• 单一同位素质量: 392.21113564
• SMILES: C1(CN(C(=O)CCN2OCCC2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCO1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O4/c1-2-27-20(26)21(15-17-5-7-18(22)8-6-17)10-3-11-23(16-21)19(25)9-13-24-12-4-14-28-24/h5-8H,2-4,9-16H2,1H3
• InChIKey: AFNHXHJWCQGSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[3-(2-isoxazolidinyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.055718
• LogD (pH = 7.4): 2.0558817
• Log P: 2.055884
• 摩尔折射率: 103.3953 cm^3
• 极化性: 40.38819 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.02
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6