2-(hydroxymethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 430942
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H20N4O2/c21-12-15-4-1-2-10-19(15)16(22)18-13-5-7-14(8-6-13)20-11-3-9-17-20/h3,5-9,11,15,21H,1-2,4,10,12H2,(H,18,22)
• InChIKey: BVFVFBUCPYOUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.453563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6305553
• LogD (pH = 7.4): 1.6306118
• Log P: 1.6306125
• Molar Refractivity: 85.8573 cm^3
• Polarizability: 32.516983 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.77
• LOG S: -2.05
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 3