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

• ChemBase ID: 825650
• Molecular Formular: C29H30FN5O2S
• Molecular Mass: 531.6442032
• Monoisotopic Mass: 531.21042445
• SMILES: c1(c(nc(c2c(OC)cccc2)cc1)N1CCN(c2c(F)cccc2)CC1)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C29H30FN5O2S/c1-20(28-31-14-19-38-28)33(2)29(36)22-12-13-24(21-8-4-7-11-26(21)37-3)32-27(22)35-17-15-34(16-18-35)25-10-6-5-9-23(25)30/h4-14,19-20H,15-18H2,1-3H3
• InChIKey: LHPBFRIOKGHIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.528524
• LogD (pH = 7.4): 5.537494
• Log P: 5.53761
• Molar Refractivity: 149.1493 cm^3
• Polarizability: 56.792526 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: 4.2
• LOG S: -6.85
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6