4,4,4-trifluoro-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 738211
• 分子式: C19H25F4N3O
• 平均质量: 387.4149128
• 单一同位素质量: 387.19337532
• SMILES: N1(C(=O)CCC(F)(F)F)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H25F4N3O/c20-15-3-5-16(6-4-15)24-10-12-25(13-11-24)17-2-1-9-26(14-17)18(27)7-8-19(21,22)23/h3-6,17H,1-2,7-14H2
• InChIKey: GXBBBPVOTIDVHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}butan-1-one
• 别名: 1-(4-fluorophenyl)-4-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0216142
• LogD (pH = 7.4): 2.6992338
• Log P: 3.1174808
• 摩尔折射率: 96.2658 cm^3
• 极化性: 35.66329 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4