(2E)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-phenylprop-2-en-1-one

• ChemBase ID: 501618
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)/C=C/c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c28-20(9-6-17-4-2-1-3-5-17)26-14-11-23(12-15-26)21-19(24-16-25-21)10-13-27(23)22(29)18-7-8-18/h1-6,9,16,18H,7-8,10-15H2,(H,24,25)/b9-6+
• InChIKey: LKOMVPUEPMVHJQ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-phenylprop-2-en-1-one
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(2E)-3-phenylprop-2-enoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0022485
• LogD (pH = 7.4): 1.4447085
• Log P: 1.4568027
• Molar Refractivity: 112.1795 cm^3
• Polarizability: 42.575764 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.6
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3