4-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine

• ChemBase ID: 855327
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(ncc(c1)CN1CCC(C(=O)N2CCOCC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-17-4-2-3-5-20(17)25-16-18(14-22-25)15-23-8-6-19(7-9-23)21(26)24-10-12-27-13-11-24/h2-5,14,16,19H,6-13,15H2,1H3
• InChIKey: MZQUPVHDJPBZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carbonyl)morpholine
• Synonyms: 4-[(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.515473
• LogD (pH = 7.4): 1.2541981
• Log P: 2.008902
• Molar Refractivity: 107.0756 cm^3
• Polarizability: 41.3925 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -3.65