N-[(2-fluorophenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 831039
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccoc1)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O4/c21-17-4-2-1-3-16(17)13-24(8-9-25)19(26)11-18-20(27)22-6-7-23(18)12-15-5-10-28-14-15/h1-5,10,14,18,25H,6-9,11-13H2,(H,22,27)
• InChIKey: JOOWHOISMXQDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
• 别名: N-(2-fluorobenzyl)-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.119013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0062016025
• LogD (pH = 7.4): 0.5096709
• Log P: 0.5225148
• 摩尔折射率: 101.2148 cm^3
• 极化性: 38.76756 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.39
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 8