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

• ChemBase ID: 391896
• Molecular Formular: C22H27FN2O4
• Molecular Mass: 402.4591832
• Monoisotopic Mass: 402.19548557
• SMILES: c1(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN2O4/c1-27-19-11-10-17(20(28-2)21(19)29-3)22(26)24-16-8-6-12-25(14-16)13-15-7-4-5-9-18(15)23/h4-5,7,9-11,16H,6,8,12-14H2,1-3H3,(H,24,26)
• InChIKey: XEBUQDKFTYTZPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3775197
• LogD (pH = 7.4): 2.7684333
• Log P: 2.9259324
• Molar Refractivity: 109.482 cm^3
• Polarizability: 41.837845 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.14
• LOG S: -3.82
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4