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

• ChemBase ID: 504967
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1ccccc1)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1ccccc1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H32N4O3/c1-34-23-11-5-9-21(15-23)17-31-25-12-14-29(16-20-7-3-2-4-8-20)19-24(25)26(28-31)27(33)30-13-6-10-22(32)18-30/h2-5,7-9,11,15,22,32H,6,10,12-14,16-19H2,1H3
• InChIKey: BMLCELMJHWZTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.137089
• LogD (pH = 7.4): 2.6177
• Log P: 2.824271
• Molar Refractivity: 144.4933 cm^3
• Polarizability: 50.62069 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.71
• LOG S: -4.13
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5