[1-(1-benzofuran-2-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol

• ChemBase ID: 752731
• Molecular Formular: C22H24ClNO2
• Molecular Mass: 369.88446
• Monoisotopic Mass: 369.14955669
• SMILES: c1(oc2c(c1)cccc2)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc2c(o1)cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C22H24ClNO2/c23-20-7-3-1-6-18(20)14-22(16-25)9-11-24(12-10-22)15-19-13-17-5-2-4-8-21(17)26-19/h1-8,13,25H,9-12,14-16H2
• InChIKey: KCVPZLHDNFHVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzofuran-2-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-benzofuran-2-ylmethyl)-4-[(2-chlorophenyl)methyl]piperidin-4-yl]methanol
• Synonyms: [1-(1-benzofuran-2-ylmethyl)-4-(2-chlorobenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2038143
• LogD (pH = 7.4): 2.853845
• Log P: 4.3328457
• Molar Refractivity: 105.7605 cm^3
• Polarizability: 42.246254 Å^3
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.91
• LOG S: -3.92
• Polar Surface Area: 36.61 Å^2
• Rotatable Bonds: 5