ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 322630
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Cn1nc(cc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C22H28FN3O3/c1-4-29-21(28)22(13-18-8-5-6-9-19(18)23)10-7-11-25(15-22)20(27)14-26-17(3)12-16(2)24-26/h5-6,8-9,12H,4,7,10-11,13-15H2,1-3H3
• InChIKey: DQCPTLOUYQUQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-pyrazol-1-yl)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): 2.8567219
• LogD (pH = 7.4): 2.8592074
• Log P: 2.859239
• 摩尔折射率: 119.5618 cm^3
• 极化性: 41.44822 Å^3
• 极化表面积: 64.43 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: 4.03
• LOG S: -4.55
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5