N-(1-{1-[(2-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenylpropanamide

• ChemBase ID: 376459
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OC)cccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-31-23-10-6-5-9-21(23)19-28-17-14-22(15-18-28)29-24(13-16-26-29)27-25(30)12-11-20-7-3-2-4-8-20/h2-10,13,16,22H,11-12,14-15,17-19H2,1H3,(H,27,30)
• InChIKey: NPWQWBLKMVECMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5180435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9607312
• LogD (pH = 7.4): 2.7349052
• Log P: 3.6006236
• Molar Refractivity: 134.9275 cm^3
• Polarizability: 47.334667 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -5.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7