1-cyclohexyl-4-(2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one

• ChemBase编号: 315109
• 分子式: C23H30F2N4O3
• 平均质量: 448.5061064
• 单一同位素质量: 448.22859728
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3cc(c(cc3)F)F)CCNC2=O)CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)C1CCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H30F2N4O3/c24-18-7-6-16(12-19(18)25)14-27-9-8-26-23(32)20(27)13-21(30)28-10-11-29(22(31)15-28)17-4-2-1-3-5-17/h6-7,12,17,20H,1-5,8-11,13-15H2,(H,26,32)
• InChIKey: SDDIOOUVDNSNTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.687131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0400892
• LogD (pH = 7.4): 1.2336024
• Log P: 1.2367386
• 摩尔折射率: 114.7583 cm^3
• 极化性: 44.035923 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -1.74
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5