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

• ChemBase ID: 677665
• Molecular Formular: C22H26ClFN2O2
• Molecular Mass: 404.9054432
• Monoisotopic Mass: 404.16668398
• SMILES: N(C(=O)CCC1CCN(Cc2cc(c(cc2)F)OC)CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)CCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C22H26ClFN2O2/c1-28-21-14-17(6-8-19(21)24)15-26-12-10-16(11-13-26)7-9-22(27)25-20-5-3-2-4-18(20)23/h2-6,8,14,16H,7,9-13,15H2,1H3,(H,25,27)
• InChIKey: WTMGIZAWVTUPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9660528
• LogD (pH = 7.4): 3.739587
• Log P: 4.6443005
• Molar Refractivity: 111.9204 cm^3
• Polarizability: 42.546055 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: 4.28
• LOG S: -5.27
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6