(1-{[2-(benzyloxy)phenyl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase ID: 348511
• Molecular Formular: C23H29NO2
• Molecular Mass: 351.48186
• Monoisotopic Mass: 351.21982917
• SMILES: N1(Cc2c(OCc3ccccc3)cccc2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H29NO2/c1-2-13-23(19-25)14-8-15-24(18-23)16-21-11-6-7-12-22(21)26-17-20-9-4-3-5-10-20/h2-7,9-12,25H,1,8,13-19H2
• InChIKey: KAABAIGBYXJGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-(benzyloxy)phenyl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[2-(benzyloxy)phenyl]methyl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• Synonyms: {3-allyl-1-[2-(benzyloxy)benzyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4214462
• LogD (pH = 7.4): 3.1514583
• Log P: 4.3791623
• Molar Refractivity: 107.709 cm^3
• Polarizability: 42.070885 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.34
• LOG S: -4.46
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8