N-(1-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

• ChemBase ID: 690325
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OC)ccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-32-24-11-5-10-22(19-24)20-29-17-14-23(15-18-29)30-25(13-16-27-30)28-26(31)12-6-9-21-7-3-2-4-8-21/h2-5,7-8,10-11,13,16,19,23H,6,9,12,14-15,17-18,20H2,1H3,(H,28,31)
• InChIKey: ZZQPHHYNPBLMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2905117
• LogD (pH = 7.4): 3.059522
• Log P: 4.0451922
• Molar Refractivity: 139.5285 cm^3
• Polarizability: 49.17822 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -6.12
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8