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

• ChemBase编号: 650473
• 分子式: C25H26FN3O2
• 平均质量: 419.4912432
• 单一同位素质量: 419.20090531
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(cc1)F)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H26FN3O2/c1-28(16-18-7-10-22(26)11-8-18)24(30)15-23-25(31)27-12-13-29(23)17-19-6-9-20-4-2-3-5-21(20)14-19/h2-11,14,23H,12-13,15-17H2,1H3,(H,27,31)
• InChIKey: MIYNWACDDDOPKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7655938
• LogD (pH = 7.4): 2.9691632
• Log P: 3.0618482
• 摩尔折射率: 118.8593 cm^3
• 极化性: 46.858067 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.32
• LOG S: -2.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6