N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,4,5-trimethoxy-N-methylbenzamide

• ChemBase ID: 326880
• Molecular Formular: C23H29FN2O4
• Molecular Mass: 416.4857632
• Monoisotopic Mass: 416.21113564
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C23H29FN2O4/c1-25(23(27)17-12-20(28-2)22(30-4)21(13-17)29-3)18-9-7-11-26(15-18)14-16-8-5-6-10-19(16)24/h5-6,8,10,12-13,18H,7,9,11,14-15H2,1-4H3
• InChIKey: QOSZIUVHLPOTET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,4,5-trimethoxy-N-methylbenzamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,4,5-trimethoxy-N-methylbenzamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3,4,5-trimethoxy-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3467187
• LogD (pH = 7.4): 2.8936934
• Log P: 3.1496086
• Molar Refractivity: 114.3787 cm^3
• Polarizability: 43.671337 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.2
• LOG S: -3.04
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4