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

• ChemBase ID: 666275
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2ccc(c3n[nH]cc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C21H25N5O/c1-15(2)26-13-11-22-20(26)18-4-3-12-25(14-18)21(27)17-7-5-16(6-8-17)19-9-10-23-24-19/h5-11,13,15,18H,3-4,12,14H2,1-2H3,(H,23,24)
• InChIKey: MHNLHTBCSHOZJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.380533
• LogD (pH = 7.4): 3.008349
• Log P: 3.0357614
• Molar Refractivity: 106.4832 cm^3
• Polarizability: 41.251694 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -3.05
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4