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

• ChemBase编号: 501818
• 分子式: C22H28F2N4O3
• 平均质量: 434.4795264
• 单一同位素质量: 434.21294722
• SMILES: N1(C(=O)CN(C(=O)CC2N(Cc3c(c(F)ccc3)F)CCNC2=O)CC1)C1CCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)C1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C22H28F2N4O3/c23-17-7-3-4-15(21(17)24)13-26-9-8-25-22(31)18(26)12-19(29)27-10-11-28(20(30)14-27)16-5-1-2-6-16/h3-4,7,16,18H,1-2,5-6,8-14H2,(H,25,31)
• InChIKey: ZZCNWGQIXYHFBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.687387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65219754
• LogD (pH = 7.4): 0.79008436
• Log P: 0.79216987
• 摩尔折射率: 110.1573 cm^3
• 极化性: 42.209732 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: 3.43
• LOG S: -1.75
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5