ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 417105
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: C1(CN(C(=O)CCn2nccc2C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1nccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H28FN3O3/c1-3-29-21(28)22(15-18-5-7-19(23)8-6-18)11-4-13-25(16-22)20(27)10-14-26-17(2)9-12-24-26/h5-9,12H,3-4,10-11,13-16H2,1-2H3
• InChIKey: LASHPTIHSVOGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9644973
• LogD (pH = 7.4): 2.964877
• Log P: 2.9648817
• 摩尔折射率: 119.6697 cm^3
• 极化性: 41.526527 Å^3
• 极化表面积: 64.43 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: 3.81
• LOG S: -4.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6