N-(3,4-difluorophenyl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine

• ChemBase ID: 857774
• Molecular Formular: C24H22F2N4
• Molecular Mass: 404.4550864
• Monoisotopic Mass: 404.18125316
• SMILES: C(#Cc1ccc(CN2CC(Nc3cc(c(cc3)F)F)CCC2)cc1)c1cncnc1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C24H22F2N4/c25-23-10-9-21(12-24(23)26)29-22-2-1-11-30(16-22)15-19-6-3-18(4-7-19)5-8-20-13-27-17-28-14-20/h3-4,6-7,9-10,12-14,17,22,29H,1-2,11,15-16H2
• InChIKey: NFKIJFHTVCDVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-[4-(5-pyrimidinylethynyl)benzyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2744778
• LogD (pH = 7.4): 3.028192
• Log P: 4.137669
• Molar Refractivity: 111.0284 cm^3
• Polarizability: 42.584072 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.19
• LOG S: -5.76
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6