4-[(2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase ID: 742147
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)18-12-19(28-24-18)21(27)26-10-3-4-17(14-26)20-23-9-11-25(20)13-16-5-7-22-8-6-16/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3
• InChIKey: RFTRJJRAZWMREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 4-({2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• Synonyms: 4-[(2-{1-[(3-isopropylisoxazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1757005
• LogD (pH = 7.4): 2.0596774
• Log P: 2.0913582
• Molar Refractivity: 106.4323 cm^3
• Polarizability: 39.956203 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.09
• LOG S: -1.9
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5