4-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine

• ChemBase ID: 561135
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CC(C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C21H27FN4O2/c1-24-13-17(20(23-24)18-6-2-3-7-19(18)22)15-25-8-4-5-16(14-25)21(27)26-9-11-28-12-10-26/h2-3,6-7,13,16H,4-5,8-12,14-15H2,1H3
• InChIKey: YHKBPVCBTIBTAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}piperidine-3-carbonyl)morpholine
• Synonyms: 4-[(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Log P: 2.1692073
• Molar Refractivity: 117.4027 cm^3
• Polarizability: 41.727703 Å^3
• 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): -0.8274273
• LogD (pH = 7.4): 0.88931817

供应商提供(Chembridge)

• Log P: 2.42
• LOG S: -1.98
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0