3-(5-oxo-1-propylpyrrolidin-3-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 748745
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(C(=O)N2CCCCC2)ccc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N4O3/c1-2-9-24-14-17(13-18(24)25)22-20(27)21-16-8-6-7-15(12-16)19(26)23-10-4-3-5-11-23/h6-8,12,17H,2-5,9-11,13-14H2,1H3,(H2,21,22,27)
• InChIKey: NJAAIRDQLILFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea
• 别名: N-(5-oxo-1-propylpyrrolidin-3-yl)-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.183886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3724232
• LogD (pH = 7.4): 1.3724226
• Log P: 1.3724233
• 摩尔折射率: 104.8816 cm^3
• 极化性: 39.208725 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5