3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 354981
• Molecular Formular: C22H26ClFN2O2
• Molecular Mass: 404.9054432
• Monoisotopic Mass: 404.16668398
• SMILES: c1(CN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H26ClFN2O2/c23-19-4-7-21(27)18(13-19)15-26-11-9-16(10-12-26)3-8-22(28)25-14-17-1-5-20(24)6-2-17/h1-2,4-7,13,16,27H,3,8-12,14-15H2,(H,25,28)
• InChIKey: VBDHDHOODWPIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7383676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1828527
• LogD (pH = 7.4): 2.7486687
• Log P: 3.0689297
• Molar Refractivity: 110.4923 cm^3
• Polarizability: 42.464596 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.38
• LOG S: -4.75
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7