2-fluoro-N-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 341015
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(NCc3nocc3)CC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCc1ccon1
• InChI: InChI=1S/C22H23FN4O2/c23-21-4-2-1-3-20(21)22(28)25-17-5-7-19(8-6-17)27-12-9-16(10-13-27)24-15-18-11-14-29-26-18/h1-8,11,14,16,24H,9-10,12-13,15H2,(H,25,28)
• InChIKey: PIWCZBDYYLWJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-(4-{4-[(1,2-oxazol-3-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• Synonyms: 2-fluoro-N-(4-{4-[(3-isoxazolylmethyl)amino]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.164101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70649785
• LogD (pH = 7.4): 2.4443843
• Log P: 3.130125
• Molar Refractivity: 111.9253 cm^3
• Polarizability: 41.16479 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -4.78
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 6