1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase编号: 351633
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: c1(c([nH]nc1)C1CCN(Cc2oc(cc2)COC)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O2/c1-29-14-19-6-5-18(30-19)13-28-9-7-15(8-10-28)21-20(12-26-27-21)16-3-2-4-17(11-16)22(23,24)25/h2-6,11-12,15H,7-10,13-14H2,1H3,(H,26,27)
• InChIKey: WTKHHUSXYNKIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine
• IUPAC传统名: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidine
• 别名: 1-{[5-(methoxymethyl)-2-furyl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

理论计算性质

JChem

• Acid pKa: 14.412334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86140007
• LogD (pH = 7.4): 2.617377
• Log P: 3.7131615
• 摩尔折射率: 109.9736 cm^3
• 极化性: 41.641594 Å^3
• 极化表面积: 54.29 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: 3.94
• LOG S: -6.16
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5