4-ethyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,3-thiazol-2-amine

• ChemBase ID: 313623
• Molecular Formular: C18H22FN3OS
• Molecular Mass: 347.4501832
• Monoisotopic Mass: 347.14676156
• SMILES: c1(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC(CC1)Cc1ccc(cc1)F)N
• InChI: InChI=1S/C18H22FN3OS/c1-2-15-16(24-18(20)21-15)17(23)22-9-7-13(8-10-22)11-12-3-5-14(19)6-4-12/h3-6,13H,2,7-11H2,1H3,(H2,20,21)
• InChIKey: ZDQFNYCQNLAUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.810755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6061459
• LogD (pH = 7.4): 3.608135
• Log P: 3.6081603
• Molar Refractivity: 94.9174 cm^3
• Polarizability: 35.22315 Å^3
• Polar Surface Area: 59.22 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: 2.63
• LOG S: -3.98
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4