N-cyclobutyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 464099
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(NC1CCC1)CC1N(CCNC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O2/c18-13-6-1-3-11(16(13)19)10-22-8-7-20-17(24)14(22)9-15(23)21-12-4-2-5-12/h1,3,6,12,14H,2,4-5,7-10H2,(H,20,24)(H,21,23)
• InChIKey: CLNOBAPJFHDGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclobutyl-2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclobutyl-2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.779135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0635643
• LogD (pH = 7.4): 1.1754196
• Log P: 1.1770573
• 摩尔折射率: 84.9284 cm^3
• 极化性: 32.495903 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5