3-phenoxy-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 325240
• 分子式: C21H25F3N4O3
• 平均质量: 438.4434096
• 单一同位素质量: 438.18787534
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F)CCOc1ccccc1
• InChI: InChI=1S/C21H25F3N4O3/c22-21(23,24)11-6-20(30)27-13-8-16(9-14-27)28-18(7-12-25-28)26-19(29)10-15-31-17-4-2-1-3-5-17/h1-5,7,12,16H,6,8-11,13-15H2,(H,26,29)
• InChIKey: KDKDVZHOLJLJAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0709155
• LogD (pH = 7.4): 2.070989
• Log P: 2.07099
• 摩尔折射率: 119.4727 cm^3
• 极化性: 40.52069 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -6.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8