3-(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol

• ChemBase ID: 328236
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c12C(N(CCc1[nH]cn2)CC1CCN(CC1)C(C)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30N4O/c1-15(2)24-9-6-16(7-10-24)13-25-11-8-19-20(23-14-22-19)21(25)17-4-3-5-18(26)12-17/h3-5,12,14-16,21,26H,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: NLKMZZWVLXXJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol
• IUPAC Traditional name: 3-{5-[(1-isopropylpiperidin-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• Synonyms: 3-{5-[(1-isopropylpiperidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2409935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4087484
• LogD (pH = 7.4): -0.027717402
• Log P: 1.6354078
• Molar Refractivity: 106.1061 cm^3
• Polarizability: 40.957996 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.95
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4