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

• ChemBase ID: 638976
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)Nc2c(n3nccc3)cccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1ccccc1n1cccn1
• InChI: InChI=1S/C20H24N6O2/c1-24-14-10-21-19(24)18(27)15-7-12-25(13-8-15)20(28)23-16-5-2-3-6-17(16)26-11-4-9-22-26/h2-6,9-11,14-15,18,27H,7-8,12-13H2,1H3,(H,23,28)
• InChIKey: LTSMBYBUSGDTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.423666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9410974
• LogD (pH = 7.4): 1.2960099
• Log P: 1.3040435
• Molar Refractivity: 107.8315 cm^3
• Polarizability: 40.693733 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: 1.02
• LOG S: -2.85
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4