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

• ChemBase编号: 608733
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: C1(NC(=O)CC2N(Cc3cc4c(cc3)cccc4)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N3O2/c30-24(28-26(12-13-26)22-8-2-1-3-9-22)17-23-25(31)27-14-15-29(23)18-19-10-11-20-6-4-5-7-21(20)16-19/h1-11,16,23H,12-15,17-18H2,(H,27,31)(H,28,30)
• InChIKey: BWMPVLCUQXXPTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8518305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9560416
• LogD (pH = 7.4): 3.0213275
• Log P: 3.0848033
• 摩尔折射率: 120.847 cm^3
• 极化性: 48.360672 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: 4.34
• LOG S: -3.76
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6