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

• ChemBase ID: 699106
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2ON=C(C2)C)CC1)Cc1cnccc1
• Canonical SMILES: CC1=NOC(C1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H23N5O2/c1-14-11-17(26-22-14)19(25)23-8-4-16(5-9-23)18-21-7-10-24(18)13-15-3-2-6-20-12-15/h2-3,6-7,10,12,16-17H,4-5,8-9,11,13H2,1H3
• InChIKey: FDGRKYNKXMTBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400524
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.06694922
• LogD (pH = 7.4): 0.7362838
• Log P: 0.76718485
• Molar Refractivity: 96.6287 cm^3
• Polarizability: 37.200466 Å^3
• Polar Surface Area: 72.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.79
• LOG S: -1.15
• Polar Surface Area: 72.61 Å^2
• Rotatable Bonds: 4