2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-acetamidoethyl)acetamide

• ChemBase编号: 658079
• 分子式: C17H22F2N4O3
• 平均质量: 368.3783864
• 单一同位素质量: 368.16599702
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCCNC(=O)C
• InChI: InChI=1S/C17H22F2N4O3/c1-11(24)20-5-6-21-15(25)9-14-17(26)22-7-8-23(14)10-12-3-2-4-13(18)16(12)19/h2-4,14H,5-10H2,1H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: CLFFEZHQGQNXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-acetamidoethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-acetamidoethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.656538
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.83461815
• LogD (pH = 7.4): -0.7130171
• Log P: -0.7112132
• 摩尔折射率: 90.5098 cm^3
• 极化性: 34.509815 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.63
• LOG S: -1.8
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7