3-phenyl-N-{1-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}propanamide

• ChemBase ID: 575010
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cnccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C23H25N5O2/c29-22(9-8-18-5-2-1-3-6-18)26-21-10-14-25-28(21)20-11-15-27(16-12-20)23(30)19-7-4-13-24-17-19/h1-7,10,13-14,17,20H,8-9,11-12,15-16H2,(H,26,29)
• InChIKey: MMYURNYRYCQFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8921978
• LogD (pH = 7.4): 1.8971542
• Log P: 1.8972182
• Molar Refractivity: 126.6365 cm^3
• Polarizability: 43.464375 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -6.29
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6