N-[(3-fluoro-4-methylphenyl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 597888
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(c(cc1)C)F)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C25H26FN3O2/c1-17-9-10-18(13-22(17)26)15-28-24(30)14-23-25(31)27-11-12-29(23)16-20-7-4-6-19-5-2-3-8-21(19)20/h2-10,13,23H,11-12,14-16H2,1H3,(H,27,31)(H,28,30)
• InChIKey: REKKDSMPTZKNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(3-fluoro-4-methylbenzyl)-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.68411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7351888
• LogD (pH = 7.4): 3.1713028
• Log P: 3.3515935
• 摩尔折射率: 119.0038 cm^3
• 极化性: 46.78236 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.64
• LOG S: -2.91
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6