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

• ChemBase ID: 730801
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-17-3-1-2-15(12-17)13-19(28)25-10-7-22(8-11-25)20-18(23-14-24-20)6-9-26(22)21(29)16-4-5-16/h1-3,12,14,16,27H,4-11,13H2,(H,23,24)
• InChIKey: BBWWFJAVMQIRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-{2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.437653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17354193
• LogD (pH = 7.4): 0.6121139
• Log P: 0.6281453
• Molar Refractivity: 108.4661 cm^3
• Polarizability: 41.52478 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.17
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3