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

• ChemBase ID: 694364
• Molecular Formular: C16H19FN4O3
• Molecular Mass: 334.3454632
• Monoisotopic Mass: 334.14411871
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CNC(=O)OC)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H19FN4O3/c1-24-16(23)18-9-14(22)21-6-4-10(5-7-21)15-19-12-3-2-11(17)8-13(12)20-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: BKFAWCWPMNHMLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.820631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5413575
• LogD (pH = 7.4): 0.7492854
• Log P: 0.75279874
• Molar Refractivity: 84.0502 cm^3
• Polarizability: 33.31196 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -2.94
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4