2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 680125
• 分子式: C31H30F3N5O2
• 平均质量: 561.5974096
• 单一同位素质量: 561.23515989
• SMILES: C(c1cc(CNC(=O)COc2c(cc(c3ncccn3)cc2)CN2CCN(CC2)c2ccccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1ncccn1
• InChI: InChI=1S/C31H30F3N5O2/c32-31(33,34)26-7-4-6-23(18-26)20-37-29(40)22-41-28-11-10-24(30-35-12-5-13-36-30)19-25(28)21-38-14-16-39(17-15-38)27-8-2-1-3-9-27/h1-13,18-19H,14-17,20-22H2,(H,37,40)
• InChIKey: VNFSCRMFMWCAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(pyrimidin-2-yl)phenoxy}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(2-pyrimidinyl)phenoxy]-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.716872
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5863225
• LogD (pH = 7.4): 5.2045274
• Log P: 5.5295835
• 摩尔折射率: 163.0777 cm^3
• 极化性: 57.47638 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -7.04
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9