4-[(3-{2-[1-(3-fluorobenzoyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]morpholine

• ChemBase ID: 549830
• Molecular Formular: C26H33FN2O4
• Molecular Mass: 456.5496232
• Monoisotopic Mass: 456.24243577
• SMILES: C(=O)(N1C(CCOc2c(ccc(c2)CN2CCOCC2)OC)CCCC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1cccc(c1)F)CN1CCOCC1
• InChI: InChI=1S/C26H33FN2O4/c1-31-24-9-8-20(19-28-12-15-32-16-13-28)17-25(24)33-14-10-23-7-2-3-11-29(23)26(30)21-5-4-6-22(27)18-21/h4-6,8-9,17-18,23H,2-3,7,10-16,19H2,1H3
• InChIKey: HVKNKSDMZWARSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{2-[1-(3-fluorobenzoyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(3-{2-[1-(3-fluorobenzoyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]morpholine
• Synonyms: 4-(3-{2-[1-(3-fluorobenzoyl)-2-piperidinyl]ethoxy}-4-methoxybenzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7958748
• LogD (pH = 7.4): 3.5653532
• Log P: 3.5933077
• Molar Refractivity: 126.4564 cm^3
• Polarizability: 48.473976 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -3.54
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7