4-{1-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase ID: 476607
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-20(19-6-4-3-5-7-19)23-24-21(16)22(27)26-10-8-18(9-11-26)17(2)25-12-14-28-15-13-25/h3-7,17-18H,8-15H2,1-2H3,(H,23,24)
• InChIKey: OWEOKIFIQCMQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{1-[1-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• Synonyms: 4-(1-{1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.718643
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13486455
• LogD (pH = 7.4): 1.9080914
• Log P: 2.727402
• Molar Refractivity: 112.0625 cm^3
• Polarizability: 43.7137 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -3.07
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4