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

• ChemBase ID: 478102
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(ccc2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O/c1-21-7-5-11-23(19-21)20-29-17-14-24(15-18-29)30-25(13-16-27-30)28-26(31)12-6-10-22-8-3-2-4-9-22/h2-5,7-9,11,13,16,19,24H,6,10,12,14-15,17-18,20H2,1H3,(H,28,31)
• InChIKey: VSHWBUCBWJKYDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6268592
• LogD (pH = 7.4): 3.3010864
• Log P: 4.716285
• Molar Refractivity: 138.1065 cm^3
• Polarizability: 48.441956 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: 4.5
• LOG S: -6.85
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8