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

• ChemBase编号: 485162
• 分子式: C23H26F3N3O3
• 平均质量: 449.4660496
• 单一同位素质量: 449.19262637
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O3/c1-32-19-7-3-4-16(13-19)8-9-27-21(30)14-20-22(31)28-10-11-29(20)15-17-5-2-6-18(12-17)23(24,25)26/h2-7,12-13,20H,8-11,14-15H2,1H3,(H,27,30)(H,28,31)
• InChIKey: DZQOIQBDSCZABI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.589802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4639168
• LogD (pH = 7.4): 2.7105505
• Log P: 2.7148318
• 摩尔折射率: 114.4879 cm^3
• 极化性: 43.270744 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.8
• LOG S: -3.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7