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

• ChemBase编号: 685853
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H27N3O2/c1-15(2)23(3)20(25)13-19-21(26)22-10-11-24(19)14-16-8-9-17-6-4-5-7-18(17)12-16/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: XSFHKVOZSOMXKY-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-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-isopropyl-N-methyl-2-[1-(2-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.462493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7486356
• LogD (pH = 7.4): 1.8899496
• Log P: 1.968056
• 摩尔折射率: 103.1977 cm^3
• 极化性: 41.32092 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: 1.35
• LOG S: -2.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5