(1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol

• ChemBase ID: 595513
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c2c(CN3CCC(C(c4ncccc4)O)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H24N4O2/c28-23(19-6-3-4-10-24-19)16-8-11-27(12-9-16)15-18-14-25-26-22(18)21-13-17-5-1-2-7-20(17)29-21/h1-7,10,13-14,16,23,28H,8-9,11-12,15H2,(H,25,26)
• InChIKey: LGDOSXPNUGCRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• IUPAC Traditional name: (1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-2-yl)methanol
• Synonyms: (1-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.573044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.049346887
• LogD (pH = 7.4): 1.8382467
• Log P: 2.909916
• Molar Refractivity: 111.992 cm^3
• Polarizability: 45.522053 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -4.16
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 5