1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 722793
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c12c([nH]cn1)CCN(C(=O)CCN1CCN(c3cc(ccc3)C)CC1)C2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C20H27N5O/c1-16-3-2-4-17(13-16)24-11-9-23(10-12-24)7-6-20(26)25-8-5-18-19(14-25)22-15-21-18/h2-4,13,15H,5-12,14H2,1H3,(H,21,22)
• InChIKey: OCRBLQQNKMKMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• Synonyms: 5-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7548277
• LogD (pH = 7.4): 0.44019845
• Log P: 1.2158993
• Molar Refractivity: 104.3202 cm^3
• Polarizability: 39.32987 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.13
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4