N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase ID: 500427
• Molecular Formular: C22H36FN3O
• Molecular Mass: 377.5391432
• Monoisotopic Mass: 377.28424101
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)C(C)(C)C
• Canonical SMILES: CN(CCN(C(=O)C(C)(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H36FN3O/c1-22(2,3)21(27)26(14-13-24(4)5)16-18-9-8-12-25(15-18)17-19-10-6-7-11-20(19)23/h6-7,10-11,18H,8-9,12-17H2,1-5H3
• InChIKey: BKALHNNAZWZHHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7435992
• LogD (pH = 7.4): 1.7810606
• Log P: 3.6313834
• Molar Refractivity: 110.9801 cm^3
• Polarizability: 42.97244 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.47
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8