N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

• ChemBase ID: 430963
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(NC(=O)N2CCC(CC2)(c2ccccc2)O)n(nc(c1)C)CCCC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)N1CCC(CC1)(O)c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-4-12-24-18(15-16(2)22-24)21-19(25)23-13-10-20(26,11-14-23)17-8-6-5-7-9-17/h5-9,15,26H,3-4,10-14H2,1-2H3,(H,21,25)
• InChIKey: FQKLYQVPHBACAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: N-(2-butyl-5-methylpyrazol-3-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
• Synonyms: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-4-hydroxy-4-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.161421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2629452
• LogD (pH = 7.4): 2.2634768
• Log P: 2.2634845
• Molar Refractivity: 114.2394 cm^3
• Polarizability: 39.048176 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.29
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5