1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 453008
• Molecular Formular: C19H27FN2O3
• Molecular Mass: 350.4276832
• Monoisotopic Mass: 350.20057095
• SMILES: N1(C(=O)CCN2CCOCC2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C19H27FN2O3/c20-17-4-1-5-18(13-17)25-15-16-3-2-7-22(14-16)19(23)6-8-21-9-11-24-12-10-21/h1,4-5,13,16H,2-3,6-12,14-15H2
• InChIKey: FKJKVRDAYQACLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-3-(morpholin-4-yl)propan-1-one
• Synonyms: 4-(3-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-3-oxopropyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.015681794
• LogD (pH = 7.4): 1.4355111
• Log P: 1.6241452
• Molar Refractivity: 94.382 cm^3
• Polarizability: 36.597374 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.12
• LOG S: -3.57
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6