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

• ChemBase ID: 639386
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-16-14-17(6-7-19(16)28-5)15-25-12-9-18(10-13-25)26-20(8-11-23-26)24-21(27)22(2,3)4/h6-8,11,14,18H,9-10,12-13,15H2,1-5H3,(H,24,27)
• InChIKey: ZYXHNFYOLHYELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7801182
• LogD (pH = 7.4): 2.5355022
• Log P: 3.634673
• Molar Refractivity: 124.3482 cm^3
• Polarizability: 43.182835 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.18
• LOG S: -5.15
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5