{3-benzyl-1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 360853
• Molecular Formular: C22H29NO
• Molecular Mass: 323.47176
• Monoisotopic Mass: 323.22491455
• SMILES: N1(CC(Cc2ccccc2)(CO)CCC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(c(c1)C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29NO/c1-18-9-10-21(13-19(18)2)15-23-12-6-11-22(16-23,17-24)14-20-7-4-3-5-8-20/h3-5,7-10,13,24H,6,11-12,14-17H2,1-2H3
• InChIKey: KLDIAIYZWSEGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-benzyl-1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {3-benzyl-1-[(3,4-dimethylphenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [3-benzyl-1-(3,4-dimethylbenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5220742
• LogD (pH = 7.4): 2.9774137
• Log P: 4.8324265
• Molar Refractivity: 102.1655 cm^3
• Polarizability: 39.587814 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.59
• LOG S: -3.93
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5