N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 493469
• Molecular Formular: C20H28FN5O2
• Molecular Mass: 389.4670232
• Monoisotopic Mass: 389.22270338
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)nonc1
• Canonical SMILES: CN(CCN(C(=O)c1nonc1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H28FN5O2/c1-24(2)10-11-26(20(27)19-12-22-28-23-19)14-16-6-5-9-25(13-16)15-17-7-3-4-8-18(17)21/h3-4,7-8,12,16H,5-6,9-11,13-15H2,1-2H3
• InChIKey: VHGARYLXQFOMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5617638
• LogD (pH = 7.4): -0.056716535
• Log P: 1.660717
• Molar Refractivity: 107.9468 cm^3
• Polarizability: 40.15652 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.07
• LOG S: -3.81
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 8