{1,3-bis[(2-methylphenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 659956
• Molecular Formular: C22H29NO
• Molecular Mass: 323.47176
• Monoisotopic Mass: 323.22491455
• SMILES: N1(Cc2c(C)cccc2)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1C)Cc1ccccc1C
• InChI: InChI=1S/C22H29NO/c1-18-8-3-5-10-20(18)14-22(17-24)12-7-13-23(16-22)15-21-11-6-4-9-19(21)2/h3-6,8-11,24H,7,12-17H2,1-2H3
• InChIKey: VNRYNSNLDGVKKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• IUPAC Traditional name: {1,3-bis[(2-methylphenyl)methyl]piperidin-3-yl}methanol
• Synonyms: [1,3-bis(2-methylbenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4796584
• LogD (pH = 7.4): 2.8507366
• Log P: 4.8324265
• Molar Refractivity: 102.1655 cm^3
• Polarizability: 39.588097 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: 4.54
• LOG S: -2.88
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5