2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide

• ChemBase编号: 398552
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)F)CC1(C)COC1
• InChI: InChI=1S/C19H26FN3O3/c1-19(12-26-13-19)11-22(2)17(24)9-16-18(25)21-7-8-23(16)10-14-3-5-15(20)6-4-14/h3-6,16H,7-13H2,1-2H3,(H,21,25)
• InChIKey: KYWCHLGDMKNYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(3-methyloxetan-3-yl)methyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(3-methyl-3-oxetanyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.556297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011959036
• LogD (pH = 7.4): 0.5562628
• Log P: 0.57036346
• 摩尔折射率: 95.9781 cm^3
• 极化性: 37.148514 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.6
• LOG S: -2.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6