1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenoxypropan-1-one

• ChemBase ID: 459618
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)C(Oc1ccccc1)C)CC2
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-15(28-17-6-4-3-5-7-17)20(27)24-12-9-21(10-13-24)19-18(22-14-23-19)8-11-25(21)16(2)26/h3-7,14-15H,8-13H2,1-2H3,(H,22,23)
• InChIKey: NFAITFTXEYYPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenoxypropan-1-one
• IUPAC Traditional name: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-phenoxypropan-1-one
• Synonyms: 5-acetyl-1'-(2-phenoxypropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.34997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.051314257
• LogD (pH = 7.4): 0.39114794
• Log P: 0.40324238
• Molar Refractivity: 104.8201 cm^3
• Polarizability: 40.48312 Å^3
• Polar Surface Area: 78.53 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: 1.14
• LOG S: -2.96
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3