4-[(2,3-difluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 521919
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)CC1N(CCNC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O3/c18-13-3-1-2-12(16(13)19)11-22-5-4-20-17(24)14(22)10-15(23)21-6-8-25-9-7-21/h1-3,14H,4-11H2,(H,20,24)
• InChIKey: TVMOQFACLZAAEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.741507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13931078
• LogD (pH = 7.4): 0.2701386
• Log P: 0.27209967
• 摩尔折射率: 87.0874 cm^3
• 极化性: 33.24391 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: 1.58
• LOG S: -0.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4