ethyl 3-[(2,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 633405
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(cc(cc3)F)F)CCC2)cn(nc1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)C(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O3/c1-4-30-21(29)22(11-16-6-7-18(23)10-19(16)24)8-5-9-26(14-22)20(28)17-12-25-27(13-17)15(2)3/h6-7,10,12-13,15H,4-5,8-9,11,14H2,1-3H3
• InChIKey: FNVOZPNNTGPXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1-isopropylpyrazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.62398
• LogD (pH = 7.4): 3.623992
• Log P: 3.6239922
• 摩尔折射率: 120.376 cm^3
• 极化性: 41.05338 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: 4.01
• LOG S: -4.49
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4