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

• ChemBase ID: 474031
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H31FN2O2/c1-26(17-20-6-4-3-5-7-20)24(28)11-8-19-12-14-27(15-13-19)18-21-9-10-22(29-2)16-23(21)25/h3-7,9-10,16,19H,8,11-15,17-18H2,1-2H3
• InChIKey: HANMCQFGHLSVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4515287
• LogD (pH = 7.4): 3.2207928
• Log P: 3.9708366
• Molar Refractivity: 115.0665 cm^3
• Polarizability: 44.34589 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -3.9
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7