ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 468653
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccc(F)cc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(C)onc1CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O4/c1-4-18-19(15(3)29-24-18)20(26)25-12-6-11-22(14-25,21(27)28-5-2)13-16-7-9-17(23)10-8-16/h7-10H,4-6,11-14H2,1-3H3
• InChIKey: YAHGWGRBAYETTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-ethyl-5-methyl-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): 3.676053
• LogD (pH = 7.4): 3.67606
• Log P: 3.67606
• 摩尔折射率: 107.8989 cm^3
• 极化性: 40.45224 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.61
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4