2,6-dimethyl-8-{[(4-phenyloxan-4-yl)methyl]amino}octan-2-ol

• ChemBase ID: 317236
• Molecular Formular: C22H37NO2
• Molecular Mass: 347.53468
• Monoisotopic Mass: 347.28242943
• SMILES: C1(c2ccccc2)(CNCCC(CCCC(O)(C)C)C)CCOCC1
• Canonical SMILES: CC(CCCC(O)(C)C)CCNCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H37NO2/c1-19(8-7-12-21(2,3)24)11-15-23-18-22(13-16-25-17-14-22)20-9-5-4-6-10-20/h4-6,9-10,19,23-24H,7-8,11-18H2,1-3H3
• InChIKey: XNPQGEQXEXRKQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-8-{[(4-phenyloxan-4-yl)methyl]amino}octan-2-ol
• IUPAC Traditional name: 2,6-dimethyl-8-{[(4-phenyloxan-4-yl)methyl]amino}octan-2-ol
• Synonyms: 2,6-dimethyl-8-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-2-octanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.53077
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7117653
• LogD (pH = 7.4): 1.0966903
• Log P: 3.9458103
• Molar Refractivity: 105.6909 cm^3
• Polarizability: 41.850937 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.58
• LOG S: -3.79
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 10