N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

• ChemBase ID: 758545
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2CC(OCCC)CCC2)cc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-12-26-19-6-5-11-23(14-19)20(25)21-17-7-9-18(10-8-17)24-16(3)13-15(2)22-24/h7-10,13,19H,4-6,11-12,14H2,1-3H3,(H,21,25)
• InChIKey: OJBXPKMVLFLUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide
• Synonyms: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-propoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0381176
• LogD (pH = 7.4): 3.0394156
• Log P: 3.039432
• Molar Refractivity: 105.0213 cm^3
• Polarizability: 39.79533 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.86
• LOG S: -4.24
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5