N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 584511
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1CC(c2ncncc2)CCC1)Nc1c(cc(C(=O)NCCC)cc1)C
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H27N5O2/c1-3-9-23-20(27)16-6-7-18(15(2)12-16)25-21(28)26-11-4-5-17(13-26)19-8-10-22-14-24-19/h6-8,10,12,14,17H,3-5,9,11,13H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: UQGYYRSVJYSIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-methyl-4-(propylcarbamoyl)phenyl]-3-(pyrimidin-4-yl)piperidine-1-carboxamide
• Synonyms: N-{2-methyl-4-[(propylamino)carbonyl]phenyl}-3-pyrimidin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.947634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4252732
• LogD (pH = 7.4): 2.425299
• Log P: 2.4253004
• Molar Refractivity: 110.578 cm^3
• Polarizability: 40.912487 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.27
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5