3-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenol

• ChemBase ID: 689100
• Molecular Formular: C24H34N2O
• Molecular Mass: 366.53956
• Monoisotopic Mass: 366.26711372
• SMILES: N1(CCc2c(C)cccc2)CCC(CN(Cc2cc(O)ccc2)CC)CC1
• Canonical SMILES: CCN(Cc1cccc(c1)O)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C24H34N2O/c1-3-25(19-22-8-6-10-24(27)17-22)18-21-11-14-26(15-12-21)16-13-23-9-5-4-7-20(23)2/h4-10,17,21,27H,3,11-16,18-19H2,1-2H3
• InChIKey: QYMFKRSMPYUAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenol
• IUPAC Traditional name: 3-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}phenol
• Synonyms: 3-{[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.633675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6141633
• LogD (pH = 7.4): 1.1179106
• Log P: 4.0111957
• Molar Refractivity: 116.0081 cm^3
• Polarizability: 44.863594 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.89
• LOG S: -3.67
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7