1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)pent-4-en-1-one

• ChemBase编号: 510408
• 分子式: C21H28F3N3O
• 平均质量: 395.4617296
• 单一同位素质量: 395.21844719
• SMILES: N1(C(=O)CCC=C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O/c1-2-3-9-20(28)27-10-5-8-19(16-27)26-13-11-25(12-14-26)18-7-4-6-17(15-18)21(22,23)24/h2,4,6-7,15,19H,1,3,5,8-14,16H2
• InChIKey: CNTHPZOHHIULIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)pent-4-en-1-one
• IUPAC传统名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)pent-4-en-1-one
• 别名: 1-[1-(4-pentenoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.679654
• LogD (pH = 7.4): 3.366712
• Log P: 3.8030462
• 摩尔折射率: 105.8849 cm^3
• 极化性: 39.270733 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5