4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 709171
• Molecular Formular: C22H25ClN4O
• Molecular Mass: 396.9131
• Monoisotopic Mass: 396.17168912
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(Cc2occc2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H25ClN4O/c23-17-5-3-16(4-6-17)22-20-15-27(12-9-21(20)24-25-22)18-7-10-26(11-8-18)14-19-2-1-13-28-19/h1-6,13,18H,7-12,14-15H2,(H,24,25)
• InChIKey: JUPBPZNLYOYTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(furan-2-ylmethyl)piperidine
• Synonyms: 3-(4-chlorophenyl)-5-[1-(2-furylmethyl)-4-piperidinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.390924
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6923454
• LogD (pH = 7.4): 2.1039274
• Log P: 3.398661
• Molar Refractivity: 113.6092 cm^3
• Polarizability: 44.494335 Å^3
• Polar Surface Area: 48.3 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: 3.92
• LOG S: -4.19
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4