1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase ID: 421267
• Molecular Formular: C19H21FN4OS
• Molecular Mass: 372.4596432
• Monoisotopic Mass: 372.14201053
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2c(ncs2)C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1scnc1C
• InChI: InChI=1S/C19H21FN4OS/c1-12-17(26-11-21-12)7-8-18(25)24-9-3-2-4-16(24)19-22-14-6-5-13(20)10-15(14)23-19/h5-6,10-11,16H,2-4,7-9H2,1H3,(H,22,23)
• InChIKey: IMSITWZVNGXRTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• Synonyms: 5-fluoro-2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7979364
• LogD (pH = 7.4): 2.9058821
• Log P: 2.9074967
• Molar Refractivity: 98.274 cm^3
• Polarizability: 38.64777 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.21
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4