2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 478723
• Molecular Formular: C20H32N2O2
• Molecular Mass: 332.48028
• Monoisotopic Mass: 332.24637827
• SMILES: N1(CCN(Cc2c(OCCO)cccc2)CCC1)C1CCCCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H32N2O2/c23-15-16-24-20-10-5-4-7-18(20)17-21-11-6-12-22(14-13-21)19-8-2-1-3-9-19/h4-5,7,10,19,23H,1-3,6,8-9,11-17H2
• InChIKey: KRHUWOTUBZVYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethanol
• Synonyms: 2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -2.9

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.102159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7987003
• LogD (pH = 7.4): 0.04946163
• Log P: 2.773219
• Molar Refractivity: 99.2859 cm^3
• Polarizability: 39.00941 Å^3
• Polar Surface Area: 35.94 Å^2