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

• ChemBase编号: 491108
• 分子式: C18H23F4N3O
• 平均质量: 373.3883328
• 单一同位素质量: 373.17772525
• SMILES: N1(C(=O)CC(F)(F)F)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C18H23F4N3O/c19-14-3-5-15(6-4-14)23-8-10-24(11-9-23)16-2-1-7-25(13-16)17(26)12-18(20,21)22/h3-6,16H,1-2,7-13H2
• InChIKey: UJGGPRWJKZAAFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8608885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75131094
• LogD (pH = 7.4): 2.428776
• Log P: 2.8471775
• 摩尔折射率: 91.814 cm^3
• 极化性: 33.848804 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.47
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3