2-(2,5-dimethoxyphenyl)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase ID: 719396
• Molecular Formular: C23H29FN2O3
• Molecular Mass: 400.4863632
• Monoisotopic Mass: 400.21622102
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C)OC
• InChI: InChI=1S/C23H29FN2O3/c1-25(23(27)14-18-13-20(28-2)10-11-22(18)29-3)19-8-6-12-26(16-19)15-17-7-4-5-9-21(17)24/h4-5,7,9-11,13,19H,6,8,12,14-16H2,1-3H3
• InChIKey: CZSQNHYIMKRZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3367039
• LogD (pH = 7.4): 2.9564729
• Log P: 3.2874453
• Molar Refractivity: 111.9669 cm^3
• Polarizability: 43.186226 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.11
• LOG S: -2.89
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5