4-{1,3-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazol-5-yl}morpholine

• ChemBase ID: 739563
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nn(c(c1CN1CCCC(C1)c1ccccc1)N1CCOCC1)C
• InChI: InChI=1S/C21H30N4O/c1-17-20(21(23(2)22-17)25-11-13-26-14-12-25)16-24-10-6-9-19(15-24)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-16H2,1-2H3
• InChIKey: OAYYMNUCOKLNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,3-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazol-5-yl}morpholine
• IUPAC Traditional name: 4-{2,5-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]pyrazol-3-yl}morpholine
• Synonyms: 4-{1,3-dimethyl-4-[(3-phenylpiperidin-1-yl)methyl]-1H-pyrazol-5-yl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3971337
• LogD (pH = 7.4): 1.2029651
• Log P: 2.80185
• Molar Refractivity: 117.5606 cm^3
• Polarizability: 40.485332 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -2.57
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 4