5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]piperidin-1-yl}phenyl)pentanamide

• ChemBase编号: 367675
• 分子式: C24H30F3N3O
• 平均质量: 433.5097096
• 单一同位素质量: 433.23409726
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC(F)(F)F)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC(F)(F)F)CCCCc1ccccc1
• InChI: InChI=1S/C24H30F3N3O/c25-24(26,27)18-28-20-14-16-30(17-15-20)22-12-10-21(11-13-22)29-23(31)9-5-4-8-19-6-2-1-3-7-19/h1-3,6-7,10-13,20,28H,4-5,8-9,14-18H2,(H,29,31)
• InChIKey: WTOYVFDZYKMSCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]piperidin-1-yl}phenyl)pentanamide
• IUPAC传统名: 5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]piperidin-1-yl}phenyl)pentanamide
• 别名: 5-phenyl-N-(4-{4-[(2,2,2-trifluoroethyl)amino]-1-piperidinyl}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.799844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.804376
• LogD (pH = 7.4): 5.081006
• Log P: 5.0859003
• 摩尔折射率: 119.481 cm^3
• 极化性: 44.19531 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.97
• LOG S: -6.88
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 9