2-methyl-4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol

• ChemBase ID: 350178
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(c(cc1)O)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)O)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-3-9-25-10-6-17-19(23-14-22-17)21(25)7-11-24(12-8-21)20(27)16-4-5-18(26)15(2)13-16/h4-5,13-14,26H,3,6-12H2,1-2H3,(H,22,23)
• InChIKey: YUIMJCBVPROMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• IUPAC Traditional name: 2-methyl-4-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• Synonyms: 2-methyl-4-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.893678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2347594
• LogD (pH = 7.4): 1.3001907
• Log P: 1.659309
• Molar Refractivity: 107.0581 cm^3
• Polarizability: 40.34113 Å^3
• Polar Surface Area: 72.46 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: 1.76
• LOG S: -2.81
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3