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

• ChemBase ID: 686786
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2c(CC)cccc2)CCC1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-2-19-8-3-4-10-21(19)23(28)27-13-6-9-20(17-27)22-25-12-14-26(22)16-18-7-5-11-24-15-18/h3-5,7-8,10-12,14-15,20H,2,6,9,13,16-17H2,1H3
• InChIKey: SCBMBKVAUXEHBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5750895
• LogD (pH = 7.4): 3.3606791
• Log P: 3.3899095
• Molar Refractivity: 110.9621 cm^3
• Polarizability: 42.110943 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: 1.9
• LOG S: -2.25
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5