N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methoxybenzamide

• ChemBase ID: 576695
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H31FN2O2/c1-3-27(24(28)21-9-11-23(29-2)12-10-21)18-20-7-5-14-26(17-20)15-13-19-6-4-8-22(25)16-19/h4,6,8-12,16,20H,3,5,7,13-15,17-18H2,1-2H3
• InChIKey: OCWLGYFHXPJVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methoxybenzamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-4-methoxybenzamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.18539
• LogD (pH = 7.4): 2.9115307
• Log P: 4.1551747
• Molar Refractivity: 115.8959 cm^3
• Polarizability: 44.056 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: 4.1
• LOG S: -4.35
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6