{4-[({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase ID: 449931
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: c1(c(OC2CCCC2)cccc1)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C20H31NO3/c1-21(15-20(16-22)10-12-23-13-11-20)14-17-6-2-5-9-19(17)24-18-7-3-4-8-18/h2,5-6,9,18,22H,3-4,7-8,10-16H2,1H3
• InChIKey: XNZQOIAJYPQHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC Traditional name: {4-[({[2-(cyclopentyloxy)phenyl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• Synonyms: (4-{[[2-(cyclopentyloxy)benzyl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19968218
• LogD (pH = 7.4): 1.5598338
• Log P: 2.6306896
• Molar Refractivity: 96.9434 cm^3
• Polarizability: 38.16397 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -3.19
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7