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

• ChemBase ID: 854138
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(c2c(CN3CCC(C(c4n(ccn4)C)O)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: Cn1ccnc1C(C1CCN(CC1)Cc1c[nH]nc1c1cc2c(o1)cccc2)O
• InChI: InChI=1S/C22H25N5O2/c1-26-11-8-23-22(26)21(28)15-6-9-27(10-7-15)14-17-13-24-25-20(17)19-12-16-4-2-3-5-18(16)29-19/h2-5,8,11-13,15,21,28H,6-7,9-10,14H2,1H3,(H,24,25)
• InChIKey: RKAYPYBHIDOOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8688204
• LogD (pH = 7.4): 1.145616
• Log P: 2.224489
• Molar Refractivity: 111.8496 cm^3
• Polarizability: 44.9701 Å^3
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.86
• LOG S: -4.07
• Polar Surface Area: 83.11 Å^2
• Rotatable Bonds: 5