3,5-dimethoxy-N-(3-oxo-3-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)benzamide

• ChemBase ID: 218858
• Molecular Formular: C22H29N5O4
• Molecular Mass: 427.49676
• Monoisotopic Mass: 427.22195443
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CCNC(=O)c1cc(cc(c1)OC)OC)CC3
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C22H29N5O4/c1-30-16-11-15(12-17(13-16)31-2)21(29)23-7-4-19(28)27-9-5-22(6-10-27)20-18(3-8-26-22)24-14-25-20/h11-14,26H,3-10H2,1-2H3,(H,23,29)(H,24,25)
• InChIKey: IVHLHVAMIOOUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274768
• PubChem CID: 16408802

CALCULATED PROPERTIES

• Acid pKa: 12.936819
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0395596
• LogD (pH = 7.4): -1.4818414
• Log P: -0.6218063
• Molar Refractivity: 115.898 cm^3
• Polarizability: 44.25984 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds