4-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 775510
• Molecular Formular: C22H24F2N2O
• Molecular Mass: 370.4355664
• Monoisotopic Mass: 370.18566984
• SMILES: N1(CC(Nc2cc(c(cc2)F)F)CCC1)Cc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F2N2O/c23-21-11-10-19(14-22(21)24)25-20-5-3-12-26(16-20)15-18-8-6-17(7-9-18)4-1-2-13-27/h6-11,14,20,25,27H,2-3,5,12-13,15-16H2
• InChIKey: DMEJVUASLYUXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}methyl)phenyl]but-3-yn-1-ol
• Synonyms: 4-[4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}methyl)phenyl]-3-butyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0493426
• LogD (pH = 7.4): 2.798348
• Log P: 3.9352655
• Molar Refractivity: 103.7303 cm^3
• Polarizability: 39.092842 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.14
• LOG S: -5.21
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7