1-[1'-(dimethyl-1,3-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 644929
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)COC)CC2)c(nc(o1)C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1oc(nc1C)C)nc[nH]2
• InChI: InChI=1S/C19H25N5O4/c1-12-16(28-13(2)22-12)18(26)23-8-5-19(6-9-23)17-14(20-11-21-17)4-7-24(19)15(25)10-27-3/h11H,4-10H2,1-3H3,(H,20,21)
• InChIKey: ORYIOOFJKKOFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(dimethyl-1,3-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[1'-(dimethyl-1,3-oxazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.91
• LOG S: -1.7
• Polar Surface Area: 104.56 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.3405852
• LogD (pH = 7.4): -1.8981386
• Log P: -1.8860451
• Molar Refractivity: 101.1071 cm^3
• Polarizability: 38.06602 Å^3
• Polar Surface Area: 104.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.349955
• H Acceptors: 5