{4-benzyl-1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 545484
• Molecular Formular: C22H29NO
• Molecular Mass: 323.47176
• Monoisotopic Mass: 323.22491455
• SMILES: c1(CN2CCC(Cc3ccccc3)(CC2)CO)c(ccc(c1)C)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(C)ccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H29NO/c1-18-8-9-19(2)21(14-18)16-23-12-10-22(17-24,11-13-23)15-20-6-4-3-5-7-20/h3-9,14,24H,10-13,15-17H2,1-2H3
• InChIKey: PXCKHMAZUXFEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-benzyl-1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-benzyl-1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}methanol
• Synonyms: [4-benzyl-1-(2,5-dimethylbenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 39.58789 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.094956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.316911
• LogD (pH = 7.4): 2.6717315
• Log P: 4.6765194
• Molar Refractivity: 102.3195 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 4.59
• LOG S: -3.57