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

• ChemBase ID: 864540
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(c(c1)O)OC)nc[nH]2
• InChI: InChI=1S/C21H28N4O3/c1-3-19(27)25-9-6-16-20(23-14-22-16)21(25)7-10-24(11-8-21)13-15-4-5-18(28-2)17(26)12-15/h4-5,12,14,26H,3,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: OTOSRUTUXVCNSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(3-hydroxy-4-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[(3-hydroxy-4-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 2-methoxy-5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.854369
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2952838
• LogD (pH = 7.4): 0.604868
• Log P: 1.0544527
• Molar Refractivity: 107.7765 cm^3
• Polarizability: 41.393784 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.44
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4