{4-[(2-chlorophenyl)methyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl}methanol

• ChemBase ID: 461754
• Molecular Formular: C20H26ClNO3
• Molecular Mass: 363.87834
• Monoisotopic Mass: 363.16012138
• SMILES: c1(oc(cc1)COC)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C20H26ClNO3/c1-24-14-18-7-6-17(25-18)13-22-10-8-20(15-23,9-11-22)12-16-4-2-3-5-19(16)21/h2-7,23H,8-15H2,1H3
• InChIKey: AWOBQGGCGNTMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl}methanol
• Synonyms: (4-(2-chlorobenzyl)-1-{[5-(methoxymethyl)-2-furyl]methyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4488819
• LogD (pH = 7.4): 2.2228231
• Log P: 3.1097455
• Molar Refractivity: 100.8774 cm^3
• Polarizability: 39.09314 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: 3.31
• LOG S: -2.99
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6