1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 845967
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H24N4O/c27-21(14-19-8-4-10-23-15-19)25-12-5-9-20(17-25)22-24-11-13-26(22)16-18-6-2-1-3-7-18/h1-4,6-8,10-11,13,15,20H,5,9,12,14,16-17H2
• InChIKey: YOQFODZXPRPSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 3-{2-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6837054
• LogD (pH = 7.4): 2.3844044
• Log P: 2.4120848
• Molar Refractivity: 105.3713 cm^3
• Polarizability: 40.563614 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -2.16
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5