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

• ChemBase ID: 464322
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O/c25-19(23-10-2-6-17(14-23)18-20-8-9-21-18)16-5-1-4-15(12-16)13-24-11-3-7-22-24/h1,3-5,7-9,11-12,17H,2,6,10,13-14H2,(H,20,21)
• InChIKey: YUVOSMFWKIVJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.4835 cm^3
• Polarizability: 36.20828 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0976331
• LogD (pH = 7.4): 1.811048
• Log P: 1.8537757

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: -0.05
• LOG S: -2.91