4-[(2-chloro-4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 407219
• 分子式: C22H25ClFN5O2
• 平均质量: 445.9176032
• 单一同位素质量: 445.16808097
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccncc1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C22H25ClFN5O2/c23-19-13-17(24)2-1-16(19)15-29-8-7-26-22(31)20(29)14-21(30)28-11-9-27(10-12-28)18-3-5-25-6-4-18/h1-6,13,20H,7-12,14-15H2,(H,26,31)
• InChIKey: FFGSLELQCCRMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(2-chloro-4-fluorobenzyl)-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.746802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34976187
• LogD (pH = 7.4): 0.635804
• Log P: 1.4725102
• 摩尔折射率: 116.993 cm^3
• 极化性: 44.499626 Å^3
• 极化表面积: 68.78 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: 2.22
• LOG S: -1.96
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5