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

• ChemBase ID: 591361
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: c1(c2c(CN3CC(C(=O)c4ncccc4)CCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H22N4O2/c28-23(19-8-3-4-10-24-19)17-7-5-11-27(14-17)15-18-13-25-26-22(18)21-12-16-6-1-2-9-20(16)29-21/h1-4,6,8-10,12-13,17H,5,7,11,14-15H2,(H,25,26)
• InChIKey: WGTJRKGDOHMTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0444815
• LogD (pH = 7.4): 2.805042
• Log P: 3.482462
• Molar Refractivity: 111.287 cm^3
• Polarizability: 44.96132 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: 4.1
• LOG S: -4.16
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 5