4-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 648686
• Molecular Formular: C17H20FN3OS
• Molecular Mass: 333.4236032
• Monoisotopic Mass: 333.1311115
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3OS/c1-19-17-20-15(11-23-17)16(22)21-8-6-13(7-9-21)10-12-2-4-14(18)5-3-12/h2-5,11,13H,6-10H2,1H3,(H,19,20)
• InChIKey: VWXFAVXNUYEMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3313615
• LogD (pH = 7.4): 3.3313692
• Log P: 3.3313694
• Molar Refractivity: 91.0363 cm^3
• Polarizability: 33.467854 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.84
• LOG S: -3.2
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4