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

• ChemBase ID: 830607
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1c(OC)cccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccccc1OC)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C28H34N4O4/c1-35-23-10-5-7-20(15-23)16-32-25-12-14-30(17-21-8-3-4-11-26(21)36-2)19-24(25)27(29-32)28(34)31-13-6-9-22(33)18-31/h3-5,7-8,10-11,15,22,33H,6,9,12-14,16-19H2,1-2H3
• InChIKey: WJJCDCWUVQKJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2-methoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 1-{5-[(2-methoxyphenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: 1-{[5-(2-methoxybenzyl)-1-(3-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.63
• LOG S: -4.12
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1

JChem

• Molar Refractivity: 150.9565 cm^3
• Polarizability: 53.142467 Å^3
• Polar Surface Area: 80.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.8668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4029307
• LogD (pH = 7.4): 2.5803726
• Log P: 2.6665998