ethyl 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 600795
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H22FN3O4/c1-2-26-19(25)13-6-5-9-23(11-13)18(24)16-10-14(21-22-16)12-27-17-8-4-3-7-15(17)20/h3-4,7-8,10,13H,2,5-6,9,11-12H2,1H3,(H,21,22)
• InChIKey: YKBUOMHTJZXJFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.083254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3224852
• LogD (pH = 7.4): 2.32162
• Log P: 2.3224976
• 摩尔折射率: 97.1605 cm^3
• 极化性: 36.62355 Å^3
• 极化表面积: 84.52 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: 1
• Log P: 2.68
• LOG S: -5.15
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5