N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 817166
• Molecular Formular: C22H29FN2O2
• Molecular Mass: 372.4762632
• Monoisotopic Mass: 372.2213064
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cc(c(cc2)OC)OCC)CCC1
• Canonical SMILES: CCOc1cc(CNC2CCCN(C2)Cc2ccccc2F)ccc1OC
• InChI: InChI=1S/C22H29FN2O2/c1-3-27-22-13-17(10-11-21(22)26-2)14-24-19-8-6-12-25(16-19)15-18-7-4-5-9-20(18)23/h4-5,7,9-11,13,19,24H,3,6,8,12,14-16H2,1-2H3
• InChIKey: AAMMEYYMEQJKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: N-(3-ethoxy-4-methoxybenzyl)-1-(2-fluorobenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4734791
• LogD (pH = 7.4): 2.0061502
• Log P: 3.9244442
• Molar Refractivity: 107.0403 cm^3
• Polarizability: 41.65829 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -3.27
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5