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

• ChemBase ID: 676327
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c29-18-22-11-6-7-13-27(22)16-21-17-28(15-19-8-2-1-3-9-19)26-25(21)24-14-20-10-4-5-12-23(20)30-24/h1-5,8-10,12,14,17,22,29H,6-7,11,13,15-16,18H2
• InChIKey: LXNPKQCRHBMEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3724995
• LogD (pH = 7.4): 3.0772743
• Log P: 4.399207
• Molar Refractivity: 129.704 cm^3
• Polarizability: 48.22141 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.99
• LOG S: -4.96
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 6