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

• ChemBase ID: 684760
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C2CN(C(=O)c3ccc(n4nccc4)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H25N5O2/c1-28-15-14-24-13-10-22-20(24)18-4-2-11-25(16-18)21(27)17-5-7-19(8-6-17)26-12-3-9-23-26/h3,5-10,12-13,18H,2,4,11,14-16H2,1H3
• InChIKey: RGYLZRBFMDBMOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3053019
• LogD (pH = 7.4): 1.9361402
• Log P: 1.9639616
• Molar Refractivity: 108.2694 cm^3
• Polarizability: 41.259533 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -2.42
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 6