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

• ChemBase ID: 492164
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: N1(C(=O)C2CN(C3CCN(CC3)Cc3ccccc3)CCC2)Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H33N5O/c30-24(29-14-10-23-21(18-29)15-25-26-23)20-7-4-11-28(17-20)22-8-12-27(13-9-22)16-19-5-2-1-3-6-19/h1-3,5-6,15,20,22H,4,7-14,16-18H2,(H,25,26)
• InChIKey: DSFUYRQAQYBHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzylpiperidin-4-yl)-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• IUPAC Traditional name: 1-(1-benzylpiperidin-4-yl)-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}piperidine
• Synonyms: 1'-benzyl-3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9765415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6217046
• LogD (pH = 7.4): -1.2906951
• Log P: 1.5707216
• Molar Refractivity: 121.4928 cm^3
• Polarizability: 46.426743 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: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.71
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4