N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(4-fluorophenoxy)piperidin-1-yl]acetamide

• ChemBase编号: 626957
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CC(Oc2ccc(F)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCC(C1)Oc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-4-25-15(3)20(14(2)23-25)22-19(26)13-24-11-5-6-18(12-24)27-17-9-7-16(21)8-10-17/h7-10,18H,4-6,11-13H2,1-3H3,(H,22,26)
• InChIKey: TXEFYJPFDPAZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(4-fluorophenoxy)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[3-(4-fluorophenoxy)piperidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(4-fluorophenoxy)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.426446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3900563
• LogD (pH = 7.4): 2.4136713
• Log P: 2.4703703
• 摩尔折射率: 115.723 cm^3
• 极化性: 39.100613 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6