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

• ChemBase ID: 856191
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: N1(Cc2c(OCC=C)cccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-2-17-28-23-11-7-6-8-21(23)19-25-15-12-24(20-26,13-16-25)14-18-27-22-9-4-3-5-10-22/h2-11,26H,1,12-20H2
• InChIKey: RKVLWPQWFUIKJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1830692
• LogD (pH = 7.4): 2.9464989
• Log P: 3.986924
• Molar Refractivity: 113.9566 cm^3
• Polarizability: 44.56909 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -3.53
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 10