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

• ChemBase ID: 375983
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H28FN3O2/c20-18-7-2-1-5-16(18)13-21-9-4-10-23(12-11-21)19(25)15-22-8-3-6-17(24)14-22/h1-2,5,7,17,24H,3-4,6,8-15H2
• InChIKey: DECAEYMQZYBBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-(3-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-{2-[4-(2-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): -2.4480083
• LogD (pH = 7.4): 0.39547908
• Log P: 0.85827917
• Molar Refractivity: 96.9363 cm^3
• Polarizability: 37.352318 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