1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 846777
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(onc2C)nc(cc1C(=O)N1CCC(c2n(ccn2)CC)CC1)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H23N5O2/c1-4-23-10-7-20-17(23)14-5-8-24(9-6-14)19(25)15-11-12(2)21-18-16(15)13(3)22-26-18/h7,10-11,14H,4-6,8-9H2,1-3H3
• InChIKey: NXSHKDCWEYVAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-{3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl}-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 4-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-3,6-dimethylisoxazolo[5,4-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23946434
• LogD (pH = 7.4): 0.89117146
• Log P: 0.9219724
• Molar Refractivity: 98.5152 cm^3
• Polarizability: 37.145855 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.31
• LOG S: -3.35
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 3