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

• ChemBase编号: 625344
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)CCN1CCCC1
• InChI: InChI=1S/C25H34N4O2/c1-2-28(16-15-27-12-5-6-13-27)24(30)18-23-25(31)26-11-14-29(23)19-20-9-10-21-7-3-4-8-22(21)17-20/h3-4,7-10,17,23H,2,5-6,11-16,18-19H2,1H3,(H,26,31)
• InChIKey: CGVRNGMCSXMJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.335574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.265187
• LogD (pH = 7.4): 0.5830001
• Log P: 1.975923
• 摩尔折射率: 124.339 cm^3
• 极化性: 49.48895 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -1.4
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7