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

• ChemBase ID: 491739
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: c1(occc1)c1ccc(CN2CCC(CC2)(CO)CCOc2ccccc2)cc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C25H29NO3/c27-20-25(14-18-28-23-5-2-1-3-6-23)12-15-26(16-13-25)19-21-8-10-22(11-9-21)24-7-4-17-29-24/h1-11,17,27H,12-16,18-20H2
• InChIKey: DKBSHFQTEKPUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9585686
• LogD (pH = 7.4): 2.584777
• Log P: 4.1208177
• Molar Refractivity: 115.8578 cm^3
• Polarizability: 46.452095 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.86
• LOG S: -4.73
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 8