N-{1-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 415527
• Molecular Formular: C24H26ClN5O2
• Molecular Mass: 451.94854
• Monoisotopic Mass: 451.17750278
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(ncc2)Cl)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccnc(c1)Cl)CCCc1ccccc1
• InChI: InChI=1S/C24H26ClN5O2/c25-21-17-19(9-13-26-21)24(32)29-15-11-20(12-16-29)30-22(10-14-27-30)28-23(31)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-10,13-14,17,20H,4,7-8,11-12,15-16H2,(H,28,31)
• InChIKey: RKQUQDNYXXJBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-{1-[1-(2-chloroisonicotinoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1659336
• LogD (pH = 7.4): 3.1660075
• Log P: 3.1660087
• Molar Refractivity: 137.1036 cm^3
• Polarizability: 47.25167 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: 2.29
• LOG S: -7.57
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7