1-{4-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 673865
• 分子式: C23H28F3N3OS
• 平均质量: 451.5481296
• 单一同位素质量: 451.19051819
• SMILES: c1(scc(c1)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H28F3N3OS/c1-17(30)22-12-18(16-31-22)14-27-7-3-6-21(15-27)29-10-8-28(9-11-29)20-5-2-4-19(13-20)23(24,25)26/h2,4-5,12-13,16,21H,3,6-11,14-15H2,1H3
• InChIKey: JBZHVAUXDOICSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.146163
• LogD (pH = 7.4): 3.9004166
• Log P: 4.485469
• 摩尔折射率: 119.646 cm^3
• 极化性: 44.47291 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: 3
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5