1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 659228
• 分子式: C28H34F3N3O4
• 平均质量: 533.5824696
• 单一同位素质量: 533.25014124
• SMILES: C(c1cc(CC(=O)N2CCC(Oc3c(ccc(c3)CN3CCN(C(=O)C)CC3)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H34F3N3O4/c1-20(35)33-14-12-32(13-15-33)19-22-6-7-25(37-2)26(17-22)38-24-8-10-34(11-9-24)27(36)18-21-4-3-5-23(16-21)28(29,30)31/h3-7,16-17,24H,8-15,18-19H2,1-2H3
• InChIKey: QRHDYMOPNWPEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-{5-[(4-acetylpiperazin-1-yl)methyl]-2-methoxyphenoxy}piperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 1-acetyl-4-{4-methoxy-3-[(1-{[3-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)oxy]benzyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.71219
• LogD (pH = 7.4): 2.600167
• Log P: 2.6392028
• 摩尔折射率: 138.2663 cm^3
• 极化性: 52.417152 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.29
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6