methyl 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 731396
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1c[nH]nc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C18H22FN3O3/c1-24-16-7-6-12(9-14(16)19)17-13(10-20-21-17)11-22-8-4-3-5-15(22)18(23)25-2/h6-7,9-10,15H,3-5,8,11H2,1-2H3,(H,20,21)
• InChIKey: YBWSFRMYVLMUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.471577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.792629
• LogD (pH = 7.4): 2.859411
• Log P: 2.9231327
• 摩尔折射率: 92.4729 cm^3
• 极化性: 36.554165 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.82
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4