4-[(3,4-difluorophenyl)methyl]-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 416012
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N1CC=CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CC=CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H19F2N3O2/c18-13-4-3-12(9-14(13)19)11-22-8-5-20-17(24)15(22)10-16(23)21-6-1-2-7-21/h1-4,9,15H,5-8,10-11H2,(H,20,24)
• InChIKey: IJWYNLHUMYNVJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-difluorophenyl)methyl]-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3,4-difluorophenyl)methyl]-3-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3,4-difluorobenzyl)-3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.761288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63968927
• LogD (pH = 7.4): 0.8429572
• Log P: 0.8462908
• 摩尔折射率: 86.3625 cm^3
• 极化性: 32.246 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4