ethyl 3-[(2-fluorophenyl)methyl]-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 398132
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(F)cccc3)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1noc(c1)CC(C)C)Cc1ccccc1F
• InChI: InChI=1S/C23H29FN2O4/c1-4-29-22(28)23(14-17-8-5-6-9-19(17)24)10-7-11-26(15-23)21(27)20-13-18(30-25-20)12-16(2)3/h5-6,8-9,13,16H,4,7,10-12,14-15H2,1-3H3
• InChIKey: ZMELHSUWWQDUNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4841146
• LogD (pH = 7.4): 4.4841146
• Log P: 4.4841146
• 摩尔折射率: 111.9821 cm^3
• 极化性: 42.363018 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.77
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5