2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 708859
• Molecular Formular: C28H28FN5O2S
• Molecular Mass: 517.6176232
• Monoisotopic Mass: 517.19477438
• SMILES: c1(c(C(=O)N(Cc2ncsc2)C)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C28H28FN5O2S/c1-32(17-20-18-37-19-30-20)28(35)22-11-12-24(21-7-3-6-10-26(21)36-2)31-27(22)34-15-13-33(14-16-34)25-9-5-4-8-23(25)29/h3-12,18-19H,13-17H2,1-2H3
• InChIKey: IWXIPYJOQKSULJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• Synonyms: 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.968064
• LogD (pH = 7.4): 4.9770355
• Log P: 4.977151
• Molar Refractivity: 144.8062 cm^3
• Polarizability: 54.950306 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.89
• LOG S: -6.73
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6