{4-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 504052
• Molecular Formular: C22H28ClNO2
• Molecular Mass: 373.91622
• Monoisotopic Mass: 373.18085682
• SMILES: N1(Cc2ccc(cc2)OCC)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)(CO)Cc1ccccc1Cl
• InChI: InChI=1S/C22H28ClNO2/c1-2-26-20-9-7-18(8-10-20)16-24-13-11-22(17-25,12-14-24)15-19-5-3-4-6-21(19)23/h3-10,25H,2,11-17H2,1H3
• InChIKey: QAMVGRAHPMRQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(2-chlorophenyl)methyl]-1-[(4-ethoxyphenyl)methyl]piperidin-4-yl}methanol
• Synonyms: [4-(2-chlorobenzyl)-1-(4-ethoxybenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4825321
• LogD (pH = 7.4): 3.2084942
• Log P: 4.452858
• Molar Refractivity: 108.2537 cm^3
• Polarizability: 42.215767 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.8
• LOG S: -3.94
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5