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

• ChemBase ID: 858336
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(c2c(CN3CC(C(=O)N4CCOCC4)CCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: O=C(N1CCOCC1)C1CCCN(C1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C22H26N4O3/c27-22(26-8-10-28-11-9-26)17-5-3-7-25(14-17)15-18-13-23-24-21(18)20-12-16-4-1-2-6-19(16)29-20/h1-2,4,6,12-13,17H,3,5,7-11,14-15H2,(H,23,24)
• InChIKey: XFWKOJQHHTWVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62125
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1833731
• LogD (pH = 7.4): 0.44044057
• Log P: 1.981954
• Molar Refractivity: 110.6889 cm^3
• Polarizability: 44.710056 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -2.42
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4