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

• ChemBase ID: 315773
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-20-21(2)25(33-3)11-10-23(20)19-30-17-14-24(15-18-30)31-26(13-16-28-31)29-27(32)12-9-22-7-5-4-6-8-22/h4-8,10-11,13,16,24H,9,12,14-15,17-19H2,1-3H3,(H,29,32)
• InChIKey: LEWSHVKWFHASTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.59078
• LogD (pH = 7.4): 3.291284
• Log P: 4.6274667
• Molar Refractivity: 145.0099 cm^3
• Polarizability: 50.86659 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: 4.44
• LOG S: -6.66
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7