4-(4-methoxyphenyl)-2-methyl-3-oxo-N-pentylpiperazine-1-carboxamide

• ChemBase编号: 820068
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(=O)N(CCN(C1C)C(=O)NCCCCC)c1ccc(cc1)OC
• Canonical SMILES: CCCCCNC(=O)N1CCN(C(=O)C1C)c1ccc(cc1)OC
• InChI: InChI=1S/C18H27N3O3/c1-4-5-6-11-19-18(23)20-12-13-21(17(22)14(20)2)15-7-9-16(24-3)10-8-15/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,23)
• InChIKey: UYNWMXCAWZNXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-2-methyl-3-oxo-N-pentylpiperazine-1-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-2-methyl-3-oxo-N-pentylpiperazine-1-carboxamide
• 别名: 4-(4-methoxyphenyl)-2-methyl-3-oxo-N-pentyl-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.875521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0915813
• LogD (pH = 7.4): 2.0915813
• Log P: 2.0915813
• 摩尔折射率: 92.7732 cm^3
• 极化性: 35.92311 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: 2.96
• LOG S: -4.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6