4-[3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase ID: 496383
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H36N2O2/c1-23(2,27)13-12-19-8-6-9-20(18-19)22(26)25-15-7-14-24(16-17-25)21-10-4-3-5-11-21/h6,8-9,18,21,27H,3-5,7,10-17H2,1-2H3
• InChIKey: GQBQKQJPRNRJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC Traditional name: 4-[3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• Synonyms: 4-{3-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39255944
• LogD (pH = 7.4): 1.9364985
• Log P: 3.64062
• Molar Refractivity: 112.0884 cm^3
• Polarizability: 43.240864 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.6
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5