2-butyl-4-methyl-N-(naphthalen-1-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 617525
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)Nc2c3c(ccc2)cccc3)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-3-4-12-18-19(24)22(2)13-14-23(18)20(25)21-17-11-7-9-15-8-5-6-10-16(15)17/h5-11,18H,3-4,12-14H2,1-2H3,(H,21,25)
• InChIKey: YETAINLCDBQQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-methyl-N-(naphthalen-1-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-4-methyl-N-(naphthalen-1-yl)-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-4-methyl-N-1-naphthyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.657781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2415314
• LogD (pH = 7.4): 3.2415292
• Log P: 3.2415314
• 摩尔折射率: 99.7924 cm^3
• 极化性: 39.069435 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4