N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide

• ChemBase ID: 737153
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)N2CC(CN(C)C)(CO)CCC2)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Nc1ccccc1n1nc(cc1C)C)CN(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16-12-17(2)26(23-16)19-9-6-5-8-18(19)22-20(28)25-11-7-10-21(14-25,15-27)13-24(3)4/h5-6,8-9,12,27H,7,10-11,13-15H2,1-4H3,(H,22,28)
• InChIKey: YBCNFIDGXOYDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
• Synonyms: 3-[(dimethylamino)methyl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.482032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5934374
• LogD (pH = 7.4): 0.09018078
• Log P: 1.4820569
• Molar Refractivity: 113.7819 cm^3
• Polarizability: 43.096424 Å^3
• Polar Surface Area: 73.63 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: 1.86
• LOG S: -3.6
• Polar Surface Area: 73.63 Å^2
• Rotatable Bonds: 5