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

• ChemBase编号: 591495
• 分子式: C21H22F3N3O
• 平均质量: 389.4140896
• 单一同位素质量: 389.171497
• SMILES: c1(c(C2CN(Cc3oc(cc3)C)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O/c1-14-7-8-18(28-14)13-27-9-3-5-16(12-27)20-19(11-25-26-20)15-4-2-6-17(10-15)21(22,23)24/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,26)
• InChIKey: FBWJNHHXRKMOQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9076899
• LogD (pH = 7.4): 2.4485216
• Log P: 4.1585016
• 摩尔折射率: 103.5799 cm^3
• 极化性: 39.013256 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.51
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4