2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 351229
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1occc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1ccco1
• InChI: InChI=1S/C19H22FN3O4/c1-26-14-5-4-13(16(20)9-14)12-23-7-6-21-19(25)17(23)10-18(24)22-11-15-3-2-8-27-15/h2-5,8-9,17H,6-7,10-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: OTMMWQWMQXHIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-2-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.572469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5508544
• LogD (pH = 7.4): 0.7480637
• Log P: 0.7512706
• 摩尔折射率: 96.3665 cm^3
• 极化性: 36.992535 Å^3
• 极化表面积: 83.81 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.49
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7