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

• ChemBase ID: 731908
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC)cccc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-32-24-12-6-5-11-22(24)20-29-18-15-23(16-19-29)30-25(14-17-27-30)28-26(31)13-7-10-21-8-3-2-4-9-21/h2-6,8-9,11-12,14,17,23H,7,10,13,15-16,18-20H2,1H3,(H,28,31)
• InChIKey: VRNITISCWSZZDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.525891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4052938
• LogD (pH = 7.4): 3.179468
• Log P: 4.0451922
• Molar Refractivity: 139.5285 cm^3
• Polarizability: 49.17843 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: -6.26
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8