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

• ChemBase ID: 791667
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-15(2)19-11-18(24-28-19)21(27)26-9-4-6-17(14-26)20-23-8-10-25(20)13-16-5-3-7-22-12-16/h3,5,7-8,10-12,15,17H,4,6,9,13-14H2,1-2H3
• InChIKey: HMPJCCGSBZBUFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4545519
• LogD (pH = 7.4): 2.2401414
• Log P: 2.2693715
• Molar Refractivity: 106.5352 cm^3
• Polarizability: 39.960163 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: 0.11
• LOG S: -2.07
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5