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

• ChemBase编号: 590804
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(C(=O)N(C1CCCCC1)C)C1N(Cc2c3c(ccc2)cccc3)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H31N3O2/c1-26(20-11-3-2-4-12-20)23(28)16-22-24(29)25-14-15-27(22)17-19-10-7-9-18-8-5-6-13-21(18)19/h5-10,13,20,22H,2-4,11-12,14-17H2,1H3,(H,25,29)
• InChIKey: ZLLJQPGLCUDGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.511653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4092256
• LogD (pH = 7.4): 2.8246045
• Log P: 2.9939435
• 摩尔折射率: 115.0445 cm^3
• 极化性: 46.1215 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -1.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5