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

• ChemBase ID: 866219
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: N1(C(c2c([nH]cn2)CC1)C1CCN(CC1)C(C)C)Cc1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCc2c(C1C1CCN(CC1)C(C)C)nc[nH]2)O
• InChI: InChI=1S/C22H32N4O/c1-15(2)25-9-6-17(7-10-25)22-21-19(23-14-24-21)8-11-26(22)13-18-12-16(3)4-5-20(18)27/h4-5,12,14-15,17,22,27H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: WAHRKCZCYWRFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.979553
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.849134
• LogD (pH = 7.4): 0.11308351
• Log P: 2.0884995
• Molar Refractivity: 111.1473 cm^3
• Polarizability: 42.725243 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: 2.55
• LOG S: -2.48
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4