3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol

• ChemBase ID: 653962
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c27-18-6-1-3-16(13-18)14-25-11-8-22(9-12-25)20-19(23-15-24-20)7-10-26(22)21(28)17-4-2-5-17/h1,3,6,13,15,17,27H,2,4-5,7-12,14H2,(H,23,24)
• InChIKey: VMKOIKMJFFFXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• IUPAC Traditional name: 3-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol
• Synonyms: 3-{[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.434334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8451661
• LogD (pH = 7.4): 1.1059012
• Log P: 1.5590922
• Molar Refractivity: 108.6866 cm^3
• Polarizability: 41.821915 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.42
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3