ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 523537
• 分子式: C21H25FN2O4
• 平均质量: 388.4326032
• 单一同位素质量: 388.17983551
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)c(onc1C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)noc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O4/c1-4-27-20(26)21(12-16-6-8-17(22)9-7-16)10-5-11-24(13-21)19(25)18-14(2)23-28-15(18)3/h6-9H,4-5,10-13H2,1-3H3
• InChIKey: MYATUSUXHBEGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.975515
• LogD (pH = 7.4): 2.975524
• Log P: 2.9755242
• 摩尔折射率: 103.272 cm^3
• 极化性: 38.62289 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.51
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4