4,4-difluoro-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase ID: 617180
• Molecular Formular: C13H19F2N3S
• Molecular Mass: 287.3718664
• Monoisotopic Mass: 287.12677506
• SMILES: c1(ncc(s1)CN1CCC(CC1)(F)F)N1CCCC1
• Canonical SMILES: FC1(F)CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C13H19F2N3S/c14-13(15)3-7-17(8-4-13)10-11-9-16-12(19-11)18-5-1-2-6-18/h9H,1-8,10H2
• InChIKey: ZAWHXHCZTOKTHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 4,4-difluoro-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidine
• Synonyms: 4,4-difluoro-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1177932
• LogD (pH = 7.4): 2.6924362
• Log P: 2.97369
• Molar Refractivity: 72.6387 cm^3
• Polarizability: 27.22916 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.1
• LOG S: -0.37
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3