N-[(4-fluorophenyl)methyl]-3-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 541078
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: N1(Cc2cc(OCCO)ccc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C24H31FN2O3/c25-22-7-4-20(5-8-22)17-26-24(29)9-6-19-10-12-27(13-11-19)18-21-2-1-3-23(16-21)30-15-14-28/h1-5,7-8,16,19,28H,6,9-15,17-18H2,(H,26,29)
• InChIKey: GIYUVEDPWMEUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.73376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10572203
• LogD (pH = 7.4): 1.520075
• Log P: 3.0570586
• Molar Refractivity: 116.4621 cm^3
• Polarizability: 44.96983 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -4.15
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 10