2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 499449
• 分子式: C32H35F4N3O3
• 平均质量: 585.6322128
• 单一同位素质量: 585.26145488
• SMILES: C(c1cc(C2(CCN(C(=O)COc3c(cc(c4ccc(cc4)F)cc3)CN3CCN(CC3)C)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1cc(ccc1OCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)c1ccc(cc1)F
• InChI: InChI=1S/C32H35F4N3O3/c1-37-15-17-38(18-16-37)21-25-19-24(23-5-8-28(33)9-6-23)7-10-29(25)42-22-30(40)39-13-11-31(41,12-14-39)26-3-2-4-27(20-26)32(34,35)36/h2-10,19-20,41H,11-18,21-22H2,1H3
• InChIKey: ZDGCYBWTEBJKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}ethanone
• 别名: 1-[({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7599291
• LogD (pH = 7.4): 3.5338116
• Log P: 4.3565607
• 摩尔折射率: 154.367 cm^3
• 极化性: 59.493267 Å^3
• 极化表面积: 56.25 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: 1
• Log P: 5.2
• LOG S: -6.14
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7