3-({2-[1-(naphthalene-1-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase ID: 464569
• Molecular Formular: C25H24N4O
• Molecular Mass: 396.48426
• Monoisotopic Mass: 396.19501141
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c3c(ccc2)cccc3)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C25H24N4O/c30-25(23-9-3-7-20-6-1-2-8-22(20)23)28-14-10-21(11-15-28)24-27-13-16-29(24)18-19-5-4-12-26-17-19/h1-9,12-13,16-17,21H,10-11,14-15,18H2
• InChIKey: NOFVOMNHIRHCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(naphthalene-1-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({2-[1-(naphthalene-1-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 3-({2-[1-(1-naphthoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4367247
• LogD (pH = 7.4): 3.2346556
• Log P: 3.2654886
• Molar Refractivity: 117.9241 cm^3
• Polarizability: 46.04489 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -2.58
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4