4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 742491
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO2/c1-4-17-14-19(11-12-21-17)13-16-7-5-15(6-8-16)9-10-18(2,3)20/h5-8,17,20H,4,9-14H2,1-3H3
• InChIKey: DKGUYFMOZSAHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-{4-[(2-ethyl-4-morpholinyl)methyl]phenyl}-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.235471
• LogD (pH = 7.4): 2.9011064
• Log P: 3.2982714
• Molar Refractivity: 87.8469 cm^3
• Polarizability: 34.467888 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -2.5
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6