3-(1H-1,3-benzodiazol-1-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 714867
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCn1cnc3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-25-10-6-17-20(23-14-22-17)21(25)8-12-26(13-9-21)19(28)7-11-27-15-24-16-4-2-3-5-18(16)27/h2-5,14-15H,6-13H2,1H3,(H,22,23)
• InChIKey: HVAFDKSACRMYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 1'-[3-(1H-benzimidazol-1-yl)propanoyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5491338
• LogD (pH = 7.4): 0.15470654
• Log P: 0.512202
• Molar Refractivity: 108.0984 cm^3
• Polarizability: 42.50656 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.18
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3