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

• ChemBase编号: 699672
• 分子式: C23H33F3N4O
• 平均质量: 438.5295296
• 单一同位素质量: 438.26064636
• SMILES: C(c1cc(N2CCN(C3CN(C4CCN(C(=O)C)CC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H33F3N4O/c1-18(31)27-10-7-20(8-11-27)30-9-3-6-22(17-30)29-14-12-28(13-15-29)21-5-2-4-19(16-21)23(24,25)26/h2,4-5,16,20,22H,3,6-15,17H2,1H3
• InChIKey: MYAXDORBQOCXLD-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)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)piperidin-1-yl]ethanone
• 别名: 1'-acetyl-3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0187615
• LogD (pH = 7.4): 0.38072392
• Log P: 2.5441673
• 摩尔折射率: 117.463 cm^3
• 极化性: 43.993916 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.86
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3