N-(3,4-difluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 522858
• Molecular Formular: C19H24F2N4S
• Molecular Mass: 378.4824664
• Monoisotopic Mass: 378.16897423
• SMILES: c1(ncc(s1)CN1CC(Nc2cc(c(cc2)F)F)CCC1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H24F2N4S/c20-17-6-5-14(10-18(17)21)23-15-4-3-7-24(12-15)13-16-11-22-19(26-16)25-8-1-2-9-25/h5-6,10-11,15,23H,1-4,7-9,12-13H2
• InChIKey: CBVAAAFWOWRKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5159205
• LogD (pH = 7.4): 3.2729883
• Log P: 3.9294336
• Molar Refractivity: 102.9629 cm^3
• Polarizability: 37.82573 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.54
• LOG S: -5.3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5