4-({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one

• ChemBase编号: 450910
• 分子式: C17H21F2N3O3
• 平均质量: 353.3637464
• 单一同位素质量: 353.15509799
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(C1)CC1(O)CCCN(C1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O3/c18-13-4-1-3-12(15(13)19)9-22-7-2-5-17(25,16(22)24)11-21-8-6-20-14(23)10-21/h1,3-4,25H,2,5-11H2,(H,20,23)
• InChIKey: PROJVWUJHGCKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({1-[(2,3-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• 别名: 4-{[1-(2,3-difluorobenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.407817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9839231
• LogD (pH = 7.4): -0.0049577495
• Log P: 0.04524077
• 摩尔折射率: 87.1115 cm^3
• 极化性: 33.176243 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.45
• LOG S: -2.7
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4