1-(3-phenylpropyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one

• ChemBase ID: 465427
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCCc2ccccc2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C1CCC(CN1CCCc1ccccc1)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H26N4O2/c26-20-9-8-17(14-24(20)11-4-7-16-5-2-1-3-6-16)21(27)25-12-10-19-18(15-25)13-22-23-19/h1-3,5-6,13,17H,4,7-12,14-15H2,(H,22,23)
• InChIKey: BWPWJTHAZXXWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-5-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one
• IUPAC Traditional name: 1-(3-phenylpropyl)-5-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidin-2-one
• Synonyms: 1-(3-phenylpropyl)-5-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6637143
• LogD (pH = 7.4): 1.663768
• Log P: 1.663769
• Molar Refractivity: 104.4575 cm^3
• Polarizability: 39.78571 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.54
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5