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

• ChemBase ID: 432976
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: c1(c2c(CN3CCC(Cc4cc(OC)ccc4)(CC3)CO)cccc2)occc1
• Canonical SMILES: COc1cccc(c1)CC1(CO)CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H29NO3/c1-28-22-8-4-6-20(16-22)17-25(19-27)11-13-26(14-12-25)18-21-7-2-3-9-23(21)24-10-5-15-29-24/h2-10,15-16,27H,11-14,17-19H2,1H3
• InChIKey: OHKIYDOZJWDMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0949545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9645755
• LogD (pH = 7.4): 2.523557
• Log P: 4.199477
• Molar Refractivity: 116.2274 cm^3
• Polarizability: 46.37208 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -3.72
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6