4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-[2-(1H-pyrazol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 432658
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1ccnc1)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C19H22N6O2/c26-18(22-16-4-1-2-5-17(16)25-10-3-8-21-25)24-11-6-19(27,7-12-24)14-23-13-9-20-15-23/h1-5,8-10,13,15,27H,6-7,11-12,14H2,(H,22,26)
• InChIKey: HJMDBOFEMYGIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.473252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.029012896
• LogD (pH = 7.4): 0.493555
• Log P: 0.5593365
• Molar Refractivity: 103.3072 cm^3
• Polarizability: 38.858368 Å^3
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.44
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4