N-(1-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase ID: 328941
• Molecular Formular: C25H29ClN4O
• Molecular Mass: 436.97696
• Monoisotopic Mass: 436.20298925
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(Cl)cc1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)Cl)CCCc1ccccc1
• InChI: InChI=1S/C25H29ClN4O/c26-22-11-9-21(10-12-22)19-29-17-14-23(15-18-29)30-24(13-16-27-30)28-25(31)8-4-7-20-5-2-1-3-6-20/h1-3,5-6,9-13,16,23H,4,7-8,14-15,17-19H2,(H,28,31)
• InChIKey: VZVSNQFZTIYLDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4883108
• LogD (pH = 7.4): 4.2283964
• Log P: 4.806908
• Molar Refractivity: 137.8701 cm^3
• Polarizability: 48.51545 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -7.03
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8