ethyl 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 453121
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(cc(cc3)F)F)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2N3O3/c1-2-30-21(29)22(12-15-6-7-16(23)10-17(15)24)8-3-9-27(13-22)20(28)19-11-18(25-26-19)14-4-5-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,25,26)
• InChIKey: RRVDZXIBVHQVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.686576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5579836
• LogD (pH = 7.4): 3.5559154
• Log P: 3.5581007
• 摩尔折射率: 107.8608 cm^3
• 极化性: 40.345295 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.66
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5