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

• ChemBase ID: 843195
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c1(c2c(CN3CC(C(=O)c4cnccc4)CCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O2/c28-23(17-6-3-9-24-12-17)18-7-4-10-27(14-18)15-19-13-25-26-22(19)21-11-16-5-1-2-8-20(16)29-21/h1-3,5-6,8-9,11-13,18H,4,7,10,14-15H2,(H,25,26)
• InChIKey: YINPYOQPSVPFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64830536
• LogD (pH = 7.4): 2.412964
• Log P: 3.0966115
• Molar Refractivity: 111.659 cm^3
• Polarizability: 44.956207 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.7
• LOG S: -3.85
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5