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

• ChemBase编号: 383819
• 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)NCc1cc(C(F)(F)F)ccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O3/c1-31-18-7-3-5-16(11-18)14-28-9-8-26-21(30)19(28)12-20(29)27-13-15-4-2-6-17(10-15)22(23,24)25/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: JBEYZQNPVKJVEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6585848
• LogD (pH = 7.4): 2.4003203
• Log P: 2.4261706
• 摩尔折射率: 109.7329 cm^3
• 极化性: 41.44446 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -2.98
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6