N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 359233
• 分子式: C22H24F3N3O3
• 平均质量: 435.4394696
• 单一同位素质量: 435.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(OC)cccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O3/c1-31-19-9-5-3-6-15(19)13-27-20(29)12-18-21(30)26-10-11-28(18)14-16-7-2-4-8-17(16)22(23,24)25/h2-9,18H,10-14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: HXBSJZODAQAKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-(2-methoxybenzyl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• 极化性: 41.44467 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.483776
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.100065
• LogD (pH = 7.4): 2.420051
• Log P: 2.4261706
• 摩尔折射率: 109.7329 cm^3

Provided by Chembridge

• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -2.05