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

• ChemBase编号: 408216
• 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(CCN1CCCCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCCCC1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-27(15-16-28-12-5-2-6-13-28)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: XJEMLQMTIKCUQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.304141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1537025
• LogD (pH = 7.4): 0.77109665
• Log P: 2.0636837
• 摩尔折射率: 124.1914 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -1.28
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7