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

• ChemBase ID: 521767
• Molecular Formular: C17H24ClFN2O
• Molecular Mass: 326.8366632
• Monoisotopic Mass: 326.1561193
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1F)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H24ClFN2O/c18-16-5-4-14(11-17(16)19)12-21-6-2-1-3-15(21)13-20-7-9-22-10-8-20/h4-5,11,15H,1-3,6-10,12-13H2
• InChIKey: PKZSOTXPTXGXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87848824
• LogD (pH = 7.4): 2.6646864
• Log P: 3.3716664
• Molar Refractivity: 88.5277 cm^3
• Polarizability: 34.42434 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -3.06
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4