N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1H-pyrazol-4-yl)propanamide

• ChemBase ID: 574076
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: n1[nH]cc(c1)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)12-18-5-7-19(8-6-18)15-26-11-3-4-21(16-26)25-22(27)10-9-20-13-23-24-14-20/h5-8,13-14,17,21H,3-4,9-12,15-16H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: OMRTVJJSEACXSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1H-pyrazol-4-yl)propanamide
• Synonyms: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0787607
• LogD (pH = 7.4): 2.8524125
• Log P: 3.6747403
• Molar Refractivity: 111.0076 cm^3
• Polarizability: 42.60348 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.77
• LOG S: -3.88
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7