ethyl 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 394461
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: C1(CN(C(=O)Cc2c(onc2C)C)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cc1c(C)noc1C)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN2O4/c1-4-28-21(27)22(13-17-8-5-6-9-19(17)23)10-7-11-25(14-22)20(26)12-18-15(2)24-29-16(18)3/h5-6,8-9H,4,7,10-14H2,1-3H3
• InChIKey: CCEXTXXRRDCDJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.955642
• LogD (pH = 7.4): 2.955689
• Log P: 2.9556894
• 摩尔折射率: 107.3234 cm^3
• 极化性: 40.651855 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: 4.42
• LOG S: -4.06
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5