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

• ChemBase编号: 707914
• 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)NCCc1cc(F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H26FN3O2/c26-22-7-3-4-18(15-22)10-11-27-24(30)16-23-25(31)28-12-13-29(23)17-19-8-9-20-5-1-2-6-21(20)14-19/h1-9,14-15,23H,10-13,16-17H2,(H,27,30)(H,28,31)
• InChIKey: UDPJAJHMUGMSKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.883793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8860823
• LogD (pH = 7.4): 3.0448794
• Log P: 3.1268332
• 摩尔折射率: 118.7176 cm^3
• 极化性: 46.86014 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.31
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7