2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 616744
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(F)(F)F)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C21H22F3N3O3/c22-21(23,24)14-26-19(28)12-18-20(29)25-9-10-27(18)13-15-5-4-8-17(11-15)30-16-6-2-1-3-7-16/h1-8,11,18H,9-10,12-14H2,(H,25,29)(H,26,28)
• InChIKey: WCOQZDHDWANKRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.761915
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.74492
• LogD (pH = 7.4): 2.414011
• Log P: 2.4369037
• 摩尔折射率: 104.3743 cm^3
• 极化性: 39.693233 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: 4.28
• LOG S: -3.82
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7