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

• ChemBase编号: 726035
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC1CCC1
• InChI: InChI=1S/C18H24FN3O3/c1-25-14-6-5-12(15(19)9-14)11-22-8-7-20-18(24)16(22)10-17(23)21-13-3-2-4-13/h5-6,9,13,16H,2-4,7-8,10-11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: QBHUCHDJLAVIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.667713
• LogD (pH = 7.4): 0.8733127
• Log P: 0.87668407
• 摩尔折射率: 91.1752 cm^3
• 极化性: 35.300526 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -1.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5