5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 416203
• Molecular Formular: C17H20FN3OS
• Molecular Mass: 333.4236032
• Monoisotopic Mass: 333.1311115
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCCC1c1cccc(c1)F)C
• InChI: InChI=1S/C17H20FN3OS/c1-11-15(23-17(19-2)20-11)16(22)21-9-4-3-8-14(21)12-6-5-7-13(18)10-12/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,19,20)
• InChIKey: VLZGQKUMGCESLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[2-(3-fluorophenyl)piperidine-1-carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-N,4-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.83325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1279905
• LogD (pH = 7.4): 3.1281745
• Log P: 3.128177
• Molar Refractivity: 90.8221 cm^3
• Polarizability: 33.461887 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.88
• LOG S: -3.24
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3