1-{1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 613392
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C20H30N6O/c1-3-9-25-13-8-21-17(25)14-24-11-6-20(7-12-24)19-16(22-15-23-19)5-10-26(20)18(27)4-2/h8,13,15H,3-7,9-12,14H2,1-2H3,(H,22,23)
• InChIKey: YWVPXTOXUIJIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[(1-propylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 5-propionyl-1'-[(1-propyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96903634
• LogD (pH = 7.4): 0.454447
• Log P: 0.57339203
• Molar Refractivity: 105.7835 cm^3
• Polarizability: 40.52593 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.73
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5