N-[1-(phenylcarbamoyl)piperidin-4-yl]-4-propylpyrimidine-5-carboxamide

• ChemBase ID: 701064
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CCC(NC(=O)c2c(ncnc2)CCC)CC1)Nc1ccccc1
• Canonical SMILES: CCCc1ncncc1C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-6-18-17(13-21-14-22-18)19(26)23-16-9-11-25(12-10-16)20(27)24-15-7-4-3-5-8-15/h3-5,7-8,13-14,16H,2,6,9-12H2,1H3,(H,23,26)(H,24,27)
• InChIKey: MFMGVKQENHLWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(phenylcarbamoyl)piperidin-4-yl]-4-propylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(phenylcarbamoyl)piperidin-4-yl]-4-propylpyrimidine-5-carboxamide
• Synonyms: N-[1-(anilinocarbonyl)piperidin-4-yl]-4-propylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.063121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5619094
• LogD (pH = 7.4): 1.5619248
• Log P: 1.5619259
• Molar Refractivity: 105.3709 cm^3
• Polarizability: 39.081123 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: 1.55
• LOG S: -3.2
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5