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

• ChemBase编号: 628413
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCOCC1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H32N4O3/c1-26(11-12-27-13-15-31-16-14-27)23(29)17-22-24(30)25-9-10-28(22)18-20-7-4-6-19-5-2-3-8-21(19)20/h2-8,22H,9-18H2,1H3,(H,25,30)
• InChIKey: AWTVLQDLYWZENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.584142
• LogD (pH = 7.4): 0.764671
• Log P: 0.9948171
• 摩尔折射率: 121.1239 cm^3
• 极化性: 48.318928 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: 0.82
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7