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

• ChemBase编号: 503175
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: c1(c(C2CN(Cc3oc(cc3)COC)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O2/c1-29-14-19-8-7-18(30-19)13-28-9-3-5-16(12-28)21-20(11-26-27-21)15-4-2-6-17(10-15)22(23,24)25/h2,4,6-8,10-11,16H,3,5,9,12-14H2,1H3,(H,26,27)
• InChIKey: NTWHGLFSMIMOSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6574955
• LogD (pH = 7.4): 2.3273654
• Log P: 3.7547183
• 摩尔折射率: 109.8748 cm^3
• 极化性: 41.6414 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: 4.09
• LOG S: -6.15
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 5