4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 503444
• 分子式: C24H28F2N4O2
• 平均质量: 442.5015264
• 单一同位素质量: 442.2180326
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C24H28F2N4O2/c1-17-5-2-3-8-20(17)28-11-13-29(14-12-28)22(31)15-21-24(32)27-9-10-30(21)16-18-6-4-7-19(25)23(18)26/h2-8,21H,9-16H2,1H3,(H,27,32)
• InChIKey: LSEJLPMGXRAQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluorophenyl)methyl]-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,3-difluorobenzyl)-3-{2-[4-(2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.826109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6037402
• LogD (pH = 7.4): 2.7402296
• Log P: 2.7422614
• 摩尔折射率: 119.6027 cm^3
• 极化性: 44.926666 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.38
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5