4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 662341
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)Cn1cncc1)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(13-17(23-24)16-5-3-2-4-6-16)22-19(27)26-10-7-20(28,8-11-26)14-25-12-9-21-15-25/h2-6,9,12-13,15,28H,7-8,10-11,14H2,1H3,(H,22,27)
• InChIKey: BDFYGZWYQJLXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(imidazol-1-ylmethyl)-N-(2-methyl-5-phenylpyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49340925
• LogD (pH = 7.4): 0.95796585
• Log P: 1.0237447
• Molar Refractivity: 117.8664 cm^3
• Polarizability: 41.288208 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: 0.85
• LOG S: -2.7
• Polar Surface Area: 88.21 Å^2
• Rotatable Bonds: 4