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

• ChemBase ID: 626796
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O2/c1-16-13-17(10-11-21(16)27-3)22(26)24(2)19-8-6-12-25(15-19)14-18-7-4-5-9-20(18)23/h4-5,7,9-11,13,19H,6,8,12,14-15H2,1-3H3
• InChIKey: FENFKTYHIZESSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1108112
• LogD (pH = 7.4): 3.6913226
• Log P: 3.9783726
• Molar Refractivity: 106.4935 cm^3
• Polarizability: 40.372036 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.42
• LOG S: -3.75
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4