6-fluoro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 849923
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C18H24FN5O/c1-22-6-4-14(5-7-22)23-8-10-24(11-9-23)18(25)17-20-15-3-2-13(19)12-16(15)21-17/h2-3,12,14H,4-11H2,1H3,(H,20,21)
• InChIKey: ZOZWKRQLAIUPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-3H-1,3-benzodiazole
• Synonyms: 6-fluoro-2-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8033786
• LogD (pH = 7.4): -0.7993468
• Log P: 0.065211564
• Molar Refractivity: 95.0351 cm^3
• Polarizability: 37.155037 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.28
• LOG S: -2.81
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 2