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

• ChemBase ID: 780984
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)nocc1
• Canonical SMILES: CN(CCN(C(=O)c1ccon1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H29FN4O2/c1-24(2)11-12-26(21(27)20-9-13-28-23-20)15-17-6-5-10-25(14-17)16-18-7-3-4-8-19(18)22/h3-4,7-9,13,17H,5-6,10-12,14-16H2,1-2H3
• InChIKey: LFZWAEHIPNGKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.824922
• LogD (pH = 7.4): 0.68656015
• Log P: 2.436417
• Molar Refractivity: 109.0182 cm^3
• Polarizability: 40.998062 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.68
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 8