1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 650465
• Molecular Formular: C18H18ClN5O
• Molecular Mass: 355.82142
• Monoisotopic Mass: 355.1199879
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)cc(n2nccc2)ccc1Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)N1CCCC(C1)c1[nH]ccn1)n1cccn1
• InChI: InChI=1S/C18H18ClN5O/c19-16-5-4-14(24-10-2-6-22-24)11-15(16)18(25)23-9-1-3-13(12-23)17-20-7-8-21-17/h2,4-8,10-11,13H,1,3,9,12H2,(H,20,21)
• InChIKey: PACKYHDLRCNBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-3-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.008675 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6352293
• LogD (pH = 7.4): 2.348579
• Log P: 2.3913057
• Molar Refractivity: 97.134 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.98