3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine

• ChemBase ID: 635857
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2cc(c3c[nH]nc3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H25N5O/c1-15(2)26-10-8-22-20(26)18-7-4-9-25(14-18)21(27)17-6-3-5-16(11-17)19-12-23-24-13-19/h3,5-6,8,10-13,15,18H,4,7,9,14H2,1-2H3,(H,23,24)
• InChIKey: PQGVOLCCWCFIHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.56
• LOG S: -3.18
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 106.8552 cm^3
• Polarizability: 41.252136 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.547005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9947484
• LogD (pH = 7.4): 2.6224995
• Log P: 2.649911