N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 491548
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)n[nH]cc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cc[nH]n1)CC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)14-26(22(27)20-8-11-23-24-20)15-18-9-12-25(13-10-18)16-19-6-4-5-7-21(19)28-3/h4-8,11,17-18H,9-10,12-16H2,1-3H3,(H,23,24)
• InChIKey: DRCPBCPSZSEOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.325274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46608385
• LogD (pH = 7.4): 2.2303283
• Log P: 3.1447995
• Molar Refractivity: 113.3343 cm^3
• Polarizability: 43.142525 Å^3
• Polar Surface Area: 61.46 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: 1.96
• LOG S: -3.68
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8