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

• ChemBase编号: 356640
• 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)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NC1CCC1
• InChI: InChI=1S/C17H21F2N3O2/c18-13-5-4-11(8-14(13)19)10-22-7-6-20-17(24)15(22)9-16(23)21-12-2-1-3-12/h4-5,8,12,15H,1-3,6-7,9-10H2,(H,20,24)(H,21,23)
• InChIKey: QNPHUBAHELTUHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.778818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0154495
• LogD (pH = 7.4): 1.1745883
• Log P: 1.1770573
• 摩尔折射率: 84.9284 cm^3
• 极化性: 32.496044 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