3-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 866083
• Molecular Formular: C19H26ClFN2O2
• Molecular Mass: 368.8733432
• Monoisotopic Mass: 368.16668398
• SMILES: N1(C(=O)CCC2CN(Cc3c(cc(cc3)F)Cl)CCC2)CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CN1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C19H26ClFN2O2/c20-18-12-17(21)5-4-16(18)14-22-7-1-2-15(13-22)3-6-19(24)23-8-10-25-11-9-23/h4-5,12,15H,1-3,6-11,13-14H2
• InChIKey: RQIKFXHEHZKFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one
• Synonyms: 4-{3-[1-(2-chloro-4-fluorobenzyl)-3-piperidinyl]propanoyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.791585
• LogD (pH = 7.4): 2.4620702
• Log P: 2.8675327
• Molar Refractivity: 97.793 cm^3
• Polarizability: 37.80053 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -2.35
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5