N-(2-chlorophenyl)-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 707588
• Molecular Formular: C22H26ClFN2O2
• Molecular Mass: 404.9054432
• Monoisotopic Mass: 404.16668398
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CCC(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H26ClFN2O2/c1-28-18-8-7-17(20(24)14-18)15-26-12-10-16(11-13-26)6-9-22(27)25-21-5-3-2-4-19(21)23/h2-5,7-8,14,16H,6,9-13,15H2,1H3,(H,25,27)
• InChIKey: PWPSPQBRRHUCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2-chlorophenyl)-3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2-chlorophenyl)-3-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1249928
• LogD (pH = 7.4): 3.894255
• Log P: 4.6443005
• Molar Refractivity: 111.9204 cm^3
• Polarizability: 42.54553 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -5.13
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6