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

• ChemBase ID: 748745
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-(5-oxo-1-propylpyrrolidin-3-yl)-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.183886
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3724232
• LogD (pH = 7.4): 1.3724226
• Log P: 1.3724233
• Molar Refractivity: 104.8816 cm^3
• Polarizability: 39.208725 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -2.74
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5