1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 701227
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCCN(CC1)c1ccc(cc1)F)O
• InChI: InChI=1S/C20H23FN2O3/c1-26-18-9-3-15(4-10-18)19(24)20(25)23-12-2-11-22(13-14-23)17-7-5-16(21)6-8-17/h3-10,19,24H,2,11-14H2,1H3
• InChIKey: DODYZDYHRSAFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxy-2-(4-methoxyphenyl)ethanone
• Synonyms: 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(4-methoxyphenyl)-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2957428
• LogD (pH = 7.4): 2.3191645
• Log P: 2.3194754
• Molar Refractivity: 98.413 cm^3
• Polarizability: 37.238884 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.93
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4