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

• ChemBase编号: 355067
• 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)NCc1cocc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cocc1
• InChI: InChI=1S/C19H22FN3O4/c1-26-15-3-2-14(16(20)8-15)11-23-6-5-21-19(25)17(23)9-18(24)22-10-13-4-7-27-12-13/h2-4,7-8,12,17H,5-6,9-11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: LWNZXOWXNKOHCL-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-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(furan-3-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-furylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.849429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61806893
• LogD (pH = 7.4): 0.8278057
• Log P: 0.8312695
• 摩尔折射率: 96.489 cm^3
• 极化性: 36.9918 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