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

• ChemBase ID: 320616
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(c1c2c(onc2C)nc(c1)C)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nc2onc(c2c(c1)C(=O)N1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C20H25N5O2/c1-13-12-17(18-14(2)23-27-19(18)22-13)20(26)25-9-5-4-6-16(25)7-10-24-11-8-21-15(24)3/h8,11-12,16H,4-7,9-10H2,1-3H3
• InChIKey: NJBAFKJRADFEKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.05440437
• LogD (pH = 7.4): 0.8223318
• Log P: 1.0672761
• Molar Refractivity: 102.737 cm^3
• Polarizability: 38.986942 Å^3
• Polar Surface Area: 77.05 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: 0.54
• LOG S: -2.34
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4