4-phenyl-N-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

• ChemBase ID: 382944
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ncccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C24H27N5O2/c30-23(11-6-9-19-7-2-1-3-8-19)27-22-12-16-26-29(22)20-13-17-28(18-14-20)24(31)21-10-4-5-15-25-21/h1-5,7-8,10,12,15-16,20H,6,9,11,13-14,17-18H2,(H,27,30)
• InChIKey: UWPUTDVCWPJUSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-{1-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC Traditional name: 4-phenyl-N-{2-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• Synonyms: 4-phenyl-N-{1-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.727547
• LogD (pH = 7.4): 2.7276359
• Log P: 2.7276373
• Molar Refractivity: 130.8655 cm^3
• Polarizability: 45.309578 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -7.05
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7