3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

• ChemBase ID: 218874
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)[C@@H](NC(=O)c1cc(OC)ccc1)Cc1ccccc1)CC3
• Canonical SMILES: COc1cccc(c1)C(=O)N[C@H](C(=O)N1CCC2(CC1)NCCc1c2nc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-21-9-5-8-20(17-21)25(33)31-23(16-19-6-3-2-4-7-19)26(34)32-14-11-27(12-15-32)24-22(10-13-30-27)28-18-29-24/h2-9,17-18,23,30H,10-16H2,1H3,(H,28,29)(H,31,33)/t23-/m0/s1
• InChIKey: HFIOSJKQGPHQMK-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide
• IUPAC Traditional name: 3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-2-yl]benzamide

Database IDs

• PubChem SID: 164274784
• PubChem CID: 16408818

CALCULATED PROPERTIES

• Acid pKa: 12.951245
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8938096
• LogD (pH = 7.4): 0.66390824
• Log P: 1.5239428
• Molar Refractivity: 133.8483 cm^3
• Polarizability: 51.29444 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds