2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 742171
• 分子式: C17H22F3N3O4
• 平均质量: 389.3694896
• 单一同位素质量: 389.15624086
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCC(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C17H22F3N3O4/c1-26-12-5-11(6-13(7-12)27-2)9-23-4-3-21-16(25)14(23)8-15(24)22-10-17(18,19)20/h5-7,14H,3-4,8-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: YYOWZRVQVIFQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• 极化性: 34.58023 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.623774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13410684
• LogD (pH = 7.4): 0.60766804
• Log P: 0.6212739
• 摩尔折射率: 91.0599 cm^3

Provided by Chembridge

• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -1.54