3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea

• ChemBase编号: 97104
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: Fc1ccc(cc1)CN(C1CCN(CC1)C)C(=O)NCc1ccc(cc1)OCC(C)C
• Canonical SMILES: CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
• InChIKey: RKEWSXXUOLRFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea
• 别名: Pimavanserin; 1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)urea; N-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide; N-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N'-[[4-(2-methylpropoxy)phenyl]methyl]urea; Pimavanserin

登记号

• CAS号: 706779-91-1
• PubChem SID: 162104969
• PubChem CID: 10071196

理论计算性质

• Acid pKa: 14.662267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1754508
• LogD (pH = 7.4): 2.9339092
• Log P: 4.0122805
• 摩尔折射率: 122.9328 cm^3
• 极化性: 47.323593 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Toronto Research Chemicals - P441800

Drug used in the treatment of Parkinson’s disease psychosis.

参考文献

• Snigdha, S., et al.: J. Pharmacol. Exper. Ther., 332, 622 (2010)
• Meltzer, H., et al.: Neuropsychopharmacol., 35, 881 (2010)