1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 320311
• Molecular Formular: C18H25FN2O3
• Molecular Mass: 336.4011032
• Monoisotopic Mass: 336.18492089
• SMILES: N1(C(=O)CN2CC(O)CCC2)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c19-14-3-5-16(6-4-14)24-17-7-10-21(11-8-17)18(23)13-20-9-1-2-15(22)12-20/h3-6,15,17,22H,1-2,7-13H2
• InChIKey: HJZWTBYFBUFOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(3-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-{2-[4-(4-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1279551
• LogD (pH = 7.4): 0.5158097
• Log P: 0.87893796
• Molar Refractivity: 89.3924 cm^3
• Polarizability: 34.692623 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: 2.01
• LOG S: -3.37
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4