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

• ChemBase ID: 779156
• Molecular Formular: C16H19FN4O3
• Molecular Mass: 334.3454632
• Monoisotopic Mass: 334.14411871
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CNC(=O)OC)CCCC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCCCC1c1[nH]c2c(n1)cc(cc2)F
• InChI: InChI=1S/C16H19FN4O3/c1-24-16(23)18-9-14(22)21-7-3-2-4-13(21)15-19-11-6-5-10(17)8-12(11)20-15/h5-6,8,13H,2-4,7,9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: AHKFYYTWZJNMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.45799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1107708
• LogD (pH = 7.4): 1.2183827
• Log P: 1.2199938
• Molar Refractivity: 83.6402 cm^3
• Polarizability: 33.311043 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: 1.76
• LOG S: -3.14
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4