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

• ChemBase ID: 499990
• Molecular Formular: C18H25NO
• Molecular Mass: 271.3972
• Monoisotopic Mass: 271.19361443
• SMILES: N1(CC(CC=C)(CO)CCC1)Cc1cc(C=C)ccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1cccc(c1)C=C
• InChI: InChI=1S/C18H25NO/c1-3-9-18(15-20)10-6-11-19(14-18)13-17-8-5-7-16(4-2)12-17/h3-5,7-8,12,20H,1-2,6,9-11,13-15H2
• InChIKey: CLGPOYHISNIYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26185098
• LogD (pH = 7.4): 1.7539822
• Log P: 3.5490627
• Molar Refractivity: 86.3195 cm^3
• Polarizability: 33.494453 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -2.95
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6