4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 421670
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: C(=O)(N1CCC(c2n[nH]cc2C)CC1)Nc1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C21H24N6O/c1-14-13-23-26-20(14)16-7-10-27(11-8-16)21(28)25-18-5-3-4-17(12-18)19-6-9-22-15(2)24-19/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H,23,26)(H,25,28)
• InChIKey: SFKZHHGXJAEWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-(4-methyl-1H-pyrazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.198572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3535883
• LogD (pH = 7.4): 3.3552825
• Log P: 3.3553047
• Molar Refractivity: 110.5603 cm^3
• Polarizability: 42.07099 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.65
• LOG S: -3.35
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3