N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(piperidin-3-yl)benzamide

• ChemBase ID: 693789
• Molecular Formular: C21H24ClFN2O
• Molecular Mass: 374.8794632
• Monoisotopic Mass: 374.1561193
• SMILES: c1(CN(C(=O)c2cc(C3CNCCC3)ccc2)CC)c(F)cccc1Cl
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C1CCCNC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C21H24ClFN2O/c1-2-25(14-18-19(22)9-4-10-20(18)23)21(26)16-7-3-6-15(12-16)17-8-5-11-24-13-17/h3-4,6-7,9-10,12,17,24H,2,5,8,11,13-14H2,1H3
• InChIKey: BQMUFEATOVGXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(piperidin-3-yl)benzamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-ethyl-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.0662342
• LogD (pH = 7.4): 1.809755
• Log P: 4.2822847
• Molar Refractivity: 104.6562 cm^3
• Polarizability: 39.72853 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.28
• LOG S: -4.73
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1