4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 574803
• 分子式: C22H30ClFN4O2
• 平均质量: 436.9506032
• 单一同位素质量: 436.20413212
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H30ClFN4O2/c23-19-13-17(24)6-5-16(19)15-28-8-7-25-22(30)20(28)14-21(29)27-11-9-26(10-12-27)18-3-1-2-4-18/h5-6,13,18,20H,1-4,7-12,14-15H2,(H,25,30)
• InChIKey: JINSSXNQZRMEKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(2-chloro-4-fluorobenzyl)-3-[2-(4-cyclopentyl-1-piperazinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.795087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49109504
• LogD (pH = 7.4): 1.41468
• Log P: 2.1537642
• 摩尔折射率: 115.0646 cm^3
• 极化性: 44.652454 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -1.09
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5