1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

• ChemBase ID: 389863
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCOCCC1
• InChI: InChI=1S/C18H25FN2O3/c19-16-5-3-15(4-6-16)13-21-9-1-7-18(23,17(21)22)14-20-8-2-11-24-12-10-20/h3-6,23H,1-2,7-14H2
• InChIKey: RDAMAUMAUYMGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442424
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.00889
• LogD (pH = 7.4): -0.3054573
• Log P: 1.0208063
• Molar Refractivity: 90.0005 cm^3
• Polarizability: 34.704594 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: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -1.61
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4