2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

• ChemBase编号: 537892
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C
• InChI: InChI=1S/C20H28FN3O3/c1-23(13-20(14-25)7-4-8-20)18(26)11-17-19(27)22-9-10-24(17)12-15-5-2-3-6-16(15)21/h2-3,5-6,17,25H,4,7-14H2,1H3,(H,22,27)
• InChIKey: ILBIMKPZUCGFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• 别名: 2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.595085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23414318
• LogD (pH = 7.4): 0.6609073
• Log P: 0.67027384
• 摩尔折射率: 100.5123 cm^3
• 极化性: 38.91101 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.91
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 7