N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 786817
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCN1CCN(CC1)CC)Cc1ccc(cc1)C
• Canonical SMILES: CCN1CCN(CC1)CCCNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H34N4O2/c1-3-24-11-13-25(14-12-24)10-4-9-23-22(28)20-15-21(27)26(17-20)16-19-7-5-18(2)6-8-19/h5-8,20H,3-4,9-17H2,1-2H3,(H,23,28)
• InChIKey: JVHGYHHMAGMIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-[3-(4-ethylpiperazin-1-yl)propyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.866207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0415828
• LogD (pH = 7.4): -0.32461414
• Log P: 0.9598785
• 摩尔折射率: 113.2964 cm^3
• 极化性: 43.72617 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.83
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8