1-(4-methoxyphenyl)-3-methyl-4-(pyrrolidine-1-carbonyl)piperazin-2-one

• ChemBase编号: 857166
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)N2CCCC2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N3O3/c1-13-16(21)20(14-5-7-15(23-2)8-6-14)12-11-19(13)17(22)18-9-3-4-10-18/h5-8,13H,3-4,9-12H2,1-2H3
• InChIKey: YNAFOHUFTSKMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-(pyrrolidine-1-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-(pyrrolidine-1-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-(1-pyrrolidinylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.279611
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9525871
• LogD (pH = 7.4): 0.9525872
• Log P: 0.9525872
• 摩尔折射率: 86.7363 cm^3
• 极化性: 33.364487 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2