1-{4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 469663
• Molecular Formular: C19H18FN3O2S
• Molecular Mass: 371.4285232
• Monoisotopic Mass: 371.11037605
• SMILES: c1(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)F)CC2)cc(sc1)C(=O)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H18FN3O2S/c1-11(24)17-8-13(10-26-17)19(25)23-6-4-12(5-7-23)18-21-15-3-2-14(20)9-16(15)22-18/h2-3,8-10,12H,4-7H2,1H3,(H,21,22)
• InChIKey: GEHCQHSDLGHVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8314295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.352053
• LogD (pH = 7.4): 2.559981
• Log P: 2.5634942
• Molar Refractivity: 97.5863 cm^3
• Polarizability: 37.648174 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.18
• LOG S: -3.77
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3