1-cyclopropanecarbonyl-4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine

• ChemBase ID: 686536
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)C4CC4)CC3)cc2)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCc2c(C1)c[nH]n2)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-21(15-1-2-15)25-10-7-19(8-11-25)29-18-5-3-16(4-6-18)22(28)26-12-9-20-17(14-26)13-23-24-20/h3-6,13,15,19H,1-2,7-12,14H2,(H,23,24)
• InChIKey: RKOOGCPJYZYLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-4-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine
• IUPAC Traditional name: 1-cyclopropanecarbonyl-4-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenoxy)piperidine
• Synonyms: 5-(4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}benzoyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2453781
• LogD (pH = 7.4): 1.2454318
• Log P: 1.2454327
• Molar Refractivity: 109.5463 cm^3
• Polarizability: 41.37652 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -3.02
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4