N-(3-acetamido-4-methoxyphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 708860
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(NC(=O)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)N1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C18H27N5O3/c1-13(24)20-16-11-14(3-4-17(16)26-2)21-18(25)23-9-7-22(8-10-23)15-5-6-19-12-15/h3-4,11,15,19H,5-10,12H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: BVRXUACBQISNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamido-4-methoxyphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-acetamido-4-methoxyphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-[3-(acetylamino)-4-methoxyphenyl]-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.41989
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4461505
• LogD (pH = 7.4): -3.1665788
• Log P: -0.32491076
• 摩尔折射率: 102.0584 cm^3
• 极化性: 38.247765 Å^3
• 极化表面积: 85.94 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: 5
• 质子供体: 3
• Log P: -0.44
• LOG S: -2.77
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4