1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase ID: 453685
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H28N2O2/c22-18-9-4-6-16(14-18)15-19(23)21-11-5-10-20(12-13-21)17-7-2-1-3-8-17/h4,6,9,14,17,22H,1-3,5,7-8,10-13,15H2
• InChIKey: RMZRIFCHGMHIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-cyclohexyl-1,4-diazepan-1-yl)-2-(3-hydroxyphenyl)ethanone
• Synonyms: 3-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65738523
• LogD (pH = 7.4): 0.79201424
• Log P: 2.0689108
• Molar Refractivity: 92.8918 cm^3
• Polarizability: 36.148895 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -3.52
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3