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

• ChemBase ID: 416506
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: c1(n(ncc1)C1CCN(Cc2c(C)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccccc1C)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-21-8-5-6-12-23(21)20-29-18-15-24(16-19-29)30-25(14-17-27-30)28-26(31)13-7-11-22-9-3-2-4-10-22/h2-6,8-10,12,14,17,24H,7,11,13,15-16,18-20H2,1H3,(H,28,31)
• InChIKey: LMOPYYKFCHEDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5377289
• LogD (pH = 7.4): 3.1509101
• Log P: 4.716285
• Molar Refractivity: 138.1065 cm^3
• Polarizability: 48.44218 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: 4.45
• LOG S: -6.54
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8