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

• ChemBase编号: 349594
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCC1CCOCC1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H33N3O3/c1-27(13-9-19-10-15-31-16-11-19)24(29)17-23-25(30)26-12-14-28(23)18-21-7-4-6-20-5-2-3-8-22(20)21/h2-8,19,23H,9-18H2,1H3,(H,26,30)
• InChIKey: APQBSTVVKVGYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33852628
• LogD (pH = 7.4): 1.7926949
• Log P: 1.9830748
• 摩尔折射率: 122.0018 cm^3
• 极化性: 48.63802 Å^3
• 极化表面积: 61.88 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: 3.24
• LOG S: -1.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7