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

• ChemBase ID: 322826
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C(=O)(c1c(OCC)cccc1)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H26N4O2/c1-2-29-21-8-4-3-7-20(21)23(28)26-13-9-19(10-14-26)22-25-12-15-27(22)17-18-6-5-11-24-16-18/h3-8,11-12,15-16,19H,2,9-10,13-14,17H2,1H3
• InChIKey: OBDHNDHPOFTVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 1.67
• LOG S: -2.17
• Polar Surface Area: 60.25 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6463847
• LogD (pH = 7.4): 2.4443157
• Log P: 2.4751487
• Molar Refractivity: 112.6857 cm^3
• Polarizability: 42.862484 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6