N-[(5-ethylpyridin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 393873
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(cc1)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H28N4O2/c1-2-18-10-11-21(27-15-18)16-28-24(30)14-23-25(31)26-12-13-29(23)17-20-8-5-7-19-6-3-4-9-22(19)20/h3-11,15,23H,2,12-14,16-17H2,1H3,(H,26,31)(H,28,30)
• InChIKey: AGHUWWUSSCJWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.089747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9039235
• LogD (pH = 7.4): 2.3500843
• Log P: 2.5172596
• 摩尔折射率: 120.7093 cm^3
• 极化性: 48.096294 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -2.84
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6