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

• ChemBase编号: 667018
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: C(=O)(CC1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-3-10-23(11-4-2)12-7-14-30(23)21(31)16-20-22(32)28-13-15-29(20)17-18-8-5-6-9-19(18)24(25,26)27/h3-6,8-9,20H,1-2,7,10-17H2,(H,28,32)
• InChIKey: RVNKIVNQTOPOEO-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-{[2-(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-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-[2-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.942452
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1826491
• LogD (pH = 7.4): 3.5060165
• Log P: 3.5122
• 摩尔折射率: 118.49 cm^3
• 极化性: 44.62747 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: -1.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8