CAS 706779-91-1|Pimavanserin|3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylpropoxy)phenyl]methyl}urea|3-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-{[4-(2-methylprop...

基本信息

化学结构

分子式

C₂₅H₃₄FN₃O₂

分子量

427.5547632

精确质量

427.26350556

电荷

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

Canonic Smiles

CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(cc1)F)C

Isomeric Smiles

Fc1ccc(cc1)CN(C1CCN(CC1)C)C(=O)NCc1ccc(cc1)OCC(C)C

计算属性

JChem

Acid pKa

14.662267

质子受体

质子供体

LogD (pH = 5.5)

1.1754508

LogD (pH = 7.4)

2.9339092

Log P

4.0122805

摩尔折射率

122.9328

极化性

47.323593

极化表面积

44.81

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

Pimavanserin1-(4-Fluorobenzyl)-3-(4-isobutoxybenzyl)-1-(1-methylpiperidin-4-yl)ureaN-[(4-Fluorophenyl)methyl]-N-(1-methyl-4-piperidinyl)-N'-[[4-(2-methylpropoxy)phenyl]methyl]ureaPimavanserinN-(4-Fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-[[4-(2-methylpropyloxy)phenyl]methyl]carbamide

IUPAC传统名

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

IUPAC标准名

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

名称和标识

数据登录号

PubChem CID

10071196

PubChem SID

162104969

CAS号

706779-91-1