2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 331565
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: C(=O)(N1CCC(CC1)CCOC)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: COCCC1CCN(CC1)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)17(15-4-6-16(19)7-5-15)18(22)21-11-8-14(9-12-21)10-13-23-3/h4-7,14,17H,8-13H2,1-3H3
• InChIKey: XQHAXTGFBBMBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-methoxyethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(4-fluorophenyl)-2-[4-(2-methoxyethyl)-1-piperidinyl]-N,N-dimethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60880893
• LogD (pH = 7.4): 2.0125322
• Log P: 2.1760955
• Molar Refractivity: 90.2341 cm^3
• Polarizability: 34.778393 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: 2.48
• LOG S: -3.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6