ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 414833
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: C1(CN(C(=O)CCn2nccc2C)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCn1nccc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O3/c1-3-30-21(29)22(14-17-5-6-18(23)13-19(17)24)9-4-11-26(15-22)20(28)8-12-27-16(2)7-10-25-27/h5-7,10,13H,3-4,8-9,11-12,14-15H2,1-2H3
• InChIKey: HLFAIHLOSFZMIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-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): 3.1071992
• LogD (pH = 7.4): 3.1075788
• Log P: 3.1075838
• 摩尔折射率: 119.8861 cm^3
• 极化性: 41.255417 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: 3.95
• LOG S: -4.79
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6