4-phenyl-N-{1-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase编号: 618475
• 分子式: C22H29F3N4O
• 平均质量: 422.4870696
• 单一同位素质量: 422.22934623
• SMILES: c1(n(ncc1)C1CCN(C(CC(F)(F)F)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)CC(F)(F)F
• InChI: InChI=1S/C22H29F3N4O/c1-17(16-22(23,24)25)28-14-11-19(12-15-28)29-20(10-13-26-29)27-21(30)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,13,17,19H,5,8-9,11-12,14-16H2,1H3,(H,27,30)
• InChIKey: IGKOOWGHTRLYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-{1-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 4-phenyl-N-{2-[1-(4,4,4-trifluorobutan-2-yl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 4-phenyl-N-{1-[1-(3,3,3-trifluoro-1-methylpropyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

理论计算性质

JChem

• Acid pKa: 13.525892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9379257
• LogD (pH = 7.4): 2.7283688
• Log P: 3.719781
• 摩尔折射率: 122.7734 cm^3
• 极化性: 41.759594 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.33
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8