N-[1-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 389789
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c3oc(cc3)C)cccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-7-8-21(28-16)20-6-4-3-5-18(20)15-25-13-10-19(11-14-25)26-22(9-12-23-26)24-17(2)27/h3-9,12,19H,10-11,13-15H2,1-2H3,(H,24,27)
• InChIKey: FXVMJBBLLKDXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-(1-{1-[2-(5-methyl-2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6853375
• LogD (pH = 7.4): 0.998376
• Log P: 2.3864198
• 摩尔折射率: 121.8182 cm^3
• 极化性: 42.96161 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.2
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5