4-methoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 393886
• 分子式: C20H23F3N4O3
• 平均质量: 424.4168296
• 单一同位素质量: 424.17222528
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H23F3N4O3/c1-30-16-4-2-14(3-5-16)19(29)25-17-7-11-24-27(17)15-8-12-26(13-9-15)18(28)6-10-20(21,22)23/h2-5,7,11,15H,6,8-10,12-13H2,1H3,(H,25,29)
• InChIKey: LYMZCAAFTADBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 4-methoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 13.8144455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0135064
• LogD (pH = 7.4): 2.0135758
• Log P: 2.013577
• 摩尔折射率: 115.9449 cm^3
• 极化性: 38.679386 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -5.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5