3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 394227
• 分子式: C21H29F3N4O3
• 平均质量: 442.4751696
• 单一同位素质量: 442.21917547
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O3/c1-31-12-11-26-7-9-27(10-8-26)19(29)14-18-20(30)25-5-6-28(18)15-16-3-2-4-17(13-16)21(22,23)24/h2-4,13,18H,5-12,14-15H2,1H3,(H,25,30)
• InChIKey: DIDLKQRNHKBGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.694368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8467704
• LogD (pH = 7.4): 0.74833506
• Log P: 0.8831888
• 摩尔折射率: 110.6474 cm^3
• 极化性: 41.92343 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -0.7
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6