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

• ChemBase ID: 218166
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CCNC(=O)c1ccccc1)CC3
• Canonical SMILES: O=C(N1CCC2(CC1)NCCc1c2nc[nH]1)CCNC(=O)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c26-17(7-10-21-19(27)15-4-2-1-3-5-15)25-12-8-20(9-13-25)18-16(6-11-24-20)22-14-23-18/h1-5,14,24H,6-13H2,(H,21,27)(H,22,23)
• InChIKey: BZMREXHAPXLHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-3-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)benzamide
• IUPAC Traditional name: 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: 164274076
• PubChem CID: 16408144

CALCULATED PROPERTIES

• Acid pKa: 12.95628
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7242172
• LogD (pH = 7.4): -1.1664989
• Log P: -0.30646378
• Molar Refractivity: 102.9716 cm^3
• Polarizability: 39.190365 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds