(3-benzyl-1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 696542
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: N1(CC(Cc2ccccc2)(CO)CCC1)Cc1ccc(c2occc2)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C24H27NO2/c26-19-24(16-20-6-2-1-3-7-20)13-5-14-25(18-24)17-21-9-11-22(12-10-21)23-8-4-15-27-23/h1-4,6-12,15,26H,5,13-14,16-19H2
• InChIKey: DVCFVXGCZULIGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-benzyl-1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (3-benzyl-1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methanol
• Synonyms: {3-benzyl-1-[4-(2-furyl)benzyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2395676
• LogD (pH = 7.4): 2.7511919
• Log P: 4.513056
• Molar Refractivity: 109.6102 cm^3
• Polarizability: 43.890198 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -4.36
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 6