3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 483454
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: C(=O)(CC1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-3-9-23(10-4-2)11-6-13-30(23)21(31)16-20-22(32)28-12-14-29(20)17-18-7-5-8-19(15-18)24(25,26)27/h3-5,7-8,15,20H,1-2,6,9-14,16-17H2,(H,28,32)
• InChIKey: JXHSOLHQQTYSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.942438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.257858
• LogD (pH = 7.4): 3.5078564
• Log P: 3.5122
• 摩尔折射率: 118.49 cm^3
• 极化性: 44.62746 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -3.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8