N-[(2-methoxynaphthalen-1-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 436856
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c2c(ccc1OC)cccc2)C(C)C
• Canonical SMILES: COc1ccc2c(c1CNC(=O)CC1C(=O)NCCN1C(C)C)cccc2
• InChI: InChI=1S/C21H27N3O3/c1-14(2)24-11-10-22-21(26)18(24)12-20(25)23-13-17-16-7-5-4-6-15(16)8-9-19(17)27-3/h4-9,14,18H,10-13H2,1-3H3,(H,22,26)(H,23,25)
• InChIKey: CNYBDPPWLUILBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxynaphthalen-1-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(2-methoxynaphthalen-1-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[(2-methoxy-1-naphthyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.986748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.00973383
• LogD (pH = 7.4): 1.4199301
• Log P: 1.5867087
• 摩尔折射率: 104.7642 cm^3
• 极化性: 41.977676 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -1.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4