1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 408381
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: C(=O)(N1CCN(Cc2ccc(F)cc2)CCC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H28FN3O2/c20-17-6-4-16(5-7-17)13-21-9-2-10-23(12-11-21)19(25)15-22-8-1-3-18(24)14-22/h4-7,18,24H,1-3,8-15H2
• InChIKey: GFMHUOQWGGVDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-{2-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.619175
• LogD (pH = 7.4): 0.3319608
• Log P: 0.85827917
• Molar Refractivity: 96.9363 cm^3
• Polarizability: 37.352467 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.04
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4