1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 520664
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: N1(C(=O)CC2CCN(CC2)CCC)CC(C1)Oc1ccc(F)cc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CC(C1)Oc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-2-9-21-10-7-15(8-11-21)12-19(23)22-13-18(14-22)24-17-5-3-16(20)4-6-17/h3-6,15,18H,2,7-14H2,1H3
• InChIKey: SEFIDRUHDYMGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-fluorophenoxy)azetidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
• Synonyms: 4-{2-[3-(4-fluorophenoxy)-1-azetidinyl]-2-oxoethyl}-1-propylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6939142
• LogD (pH = 7.4): 0.7041794
• Log P: 2.646615
• Molar Refractivity: 92.3031 cm^3
• Polarizability: 35.882618 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.26
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6