2-butyl-N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 538453
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)NCc2ccc(cc2)OC)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C18H27N3O3/c1-4-5-6-16-17(22)20(2)11-12-21(16)18(23)19-13-14-7-9-15(24-3)10-8-14/h7-10,16H,4-6,11-13H2,1-3H3,(H,19,23)
• InChIKey: JPQRRGCAUUIVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-[(4-methoxyphenyl)methyl]-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-(4-methoxybenzyl)-4-methyl-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.103549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.801288
• LogD (pH = 7.4): 1.801288
• Log P: 1.801288
• 摩尔折射率: 92.8596 cm^3
• 极化性: 35.93326 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6