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

• ChemBase编号: 767896
• 分子式: C17H21ClFN3O3
• 平均质量: 369.8183432
• 单一同位素质量: 369.12554745
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H21ClFN3O3/c18-14-9-13(19)2-1-12(14)11-22-4-3-20-17(24)15(22)10-16(23)21-5-7-25-8-6-21/h1-2,9,15H,3-8,10-11H2,(H,20,24)
• InChIKey: KEENUFTVHYSRDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.740327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.593626
• LogD (pH = 7.4): 0.7313603
• Log P: 0.7334424
• 摩尔折射率: 91.6758 cm^3
• 极化性: 35.42393 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 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: -0.13
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4