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

• ChemBase ID: 760981
• Molecular Formular: C27H30F2N4O3
• Molecular Mass: 496.5489064
• Monoisotopic Mass: 496.22859728
• SMILES: c1(c2c(n(n1)Cc1cc(OC)ccc1)CCN(C2)Cc1cc(cc(c1)F)F)C(=O)N1CC(O)CCC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)Cc1cc(F)cc(c1)F)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C27H30F2N4O3/c1-36-23-6-2-4-18(12-23)15-33-25-7-9-31(14-19-10-20(28)13-21(29)11-19)17-24(25)26(30-33)27(35)32-8-3-5-22(34)16-32/h2,4,6,10-13,22,34H,3,5,7-9,14-17H2,1H3
• InChIKey: KJENONLFWMMSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(3,5-difluorophenyl)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-[(3,5-difluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidin-3-ol
• Synonyms: 1-{[5-(3,5-difluorobenzyl)-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): 2.4878433
• LogD (pH = 7.4): 3.0925777
• Log P: 3.109675
• Molar Refractivity: 144.9261 cm^3
• Polarizability: 50.00067 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: 3.0
• LOG S: -4.86
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5