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

• ChemBase编号: 373544
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O2/c1-16-8-9-21(28-16)22-18(13-25-10-4-5-17(12-25)15-27-2)14-26(24-22)20-7-3-6-19(23)11-20/h3,6-9,11,14,17H,4-5,10,12-13,15H2,1-2H3
• InChIKey: FRFMKDKBCHSKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.77750623
• LogD (pH = 7.4): 2.4322128
• Log P: 3.8993902
• 摩尔折射率: 108.6783 cm^3
• 极化性: 42.867546 Å^3
• 极化表面积: 43.43 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: 0
• Log P: 4.36
• LOG S: -5.41
• 极化表面积: 43.43 Å^2
• 可自由旋转的化学键: 5