1-[1-(2-phenylethyl)-5-(quinoxalin-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase ID: 775447
• Molecular Formular: C29H32N6O2
• Molecular Mass: 496.60338
• Monoisotopic Mass: 496.25867429
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1c2nccnc2ccc1)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1cccc2c1nccn2)CCc1ccccc1
• InChI: InChI=1S/C29H32N6O2/c36-23-10-16-34(17-11-23)29(37)28-24-20-33(19-22-7-4-8-25-27(22)31-14-13-30-25)15-12-26(24)35(32-28)18-9-21-5-2-1-3-6-21/h1-8,13-14,23,36H,9-12,15-20H2
• InChIKey: RBQUAKHSFZYMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4670683
• LogD (pH = 7.4): 1.9383657
• Log P: 2.139033
• Molar Refractivity: 154.3983 cm^3
• Polarizability: 55.59959 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.24
• LOG S: -5.42
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 6