1-[(5-methylfuran-2-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 494332
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2oc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H25N3O/c1-15-5-8-17(9-6-15)20-12-22-23-21(20)18-4-3-11-24(13-18)14-19-10-7-16(2)25-19/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,22,23)
• InChIKey: SXCUCEWFAPODFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457659
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.52602553
• LogD (pH = 7.4): 2.0451388
• Log P: 3.7940745
• 摩尔折射率: 102.6474 cm^3
• 极化性: 39.87896 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.59
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4