2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]ethan-1-ol

• ChemBase ID: 851660
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(Cc2c(C)cccc2)CCC(CN(Cc2cnccc2)CCO)CC1
• Canonical SMILES: OCCN(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H31N3O/c1-19-5-2-3-7-22(19)18-24-11-8-20(9-12-24)16-25(13-14-26)17-21-6-4-10-23-15-21/h2-7,10,15,20,26H,8-9,11-14,16-18H2,1H3
• InChIKey: UQLAFWAXNAPKKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amino]ethanol
• Synonyms: 2-[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(3-pyridinylmethyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5598977
• LogD (pH = 7.4): -0.56502676
• Log P: 2.7321696
• Molar Refractivity: 108.659 cm^3
• Polarizability: 42.179047 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -1.77
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8