4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 607336
• Molecular Formular: C17H20FN5S
• Molecular Mass: 345.4376032
• Monoisotopic Mass: 345.14234489
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(sc2)NC)CCCC1
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C17H20FN5S/c1-19-17-20-12(10-24-17)9-23-7-3-2-4-15(23)16-21-13-6-5-11(18)8-14(13)22-16/h5-6,8,10,15H,2-4,7,9H2,1H3,(H,19,20)(H,21,22)
• InChIKey: BTJUDAQXUQWUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6307614
• LogD (pH = 7.4): 3.0902002
• Log P: 3.1008575
• Molar Refractivity: 93.9078 cm^3
• Polarizability: 36.483425 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.26
• LOG S: -2.64
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4