6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 846313
• Molecular Formular: C22H24FN3OS
• Molecular Mass: 397.5088632
• Monoisotopic Mass: 397.16241162
• SMILES: n1c(sc2c1c(cc(C(=O)N1CC(CCc3ccc(F)cc3)CCC1)c2)C)N
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C22H24FN3OS/c1-14-11-17(12-19-20(14)25-22(24)28-19)21(27)26-10-2-3-16(13-26)5-4-15-6-8-18(23)9-7-15/h6-9,11-12,16H,2-5,10,13H2,1H3,(H2,24,25)
• InChIKey: PSVOGWQFINFUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-methyl-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.790745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.12937
• LogD (pH = 7.4): 5.160775
• Log P: 5.161192
• Molar Refractivity: 111.3424 cm^3
• Polarizability: 42.677147 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.09
• LOG S: -5.59
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4