2-cyclobutyl-5-fluoro-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase ID: 454749
• Molecular Formular: C23H31FN4O
• Molecular Mass: 398.5168432
• Monoisotopic Mass: 398.24818985
• SMILES: c1(nc2c(n1C1CCN(C(=O)C3N(C)CCCC3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)C1CCCCN1C)C1CCC1
• InChI: InChI=1S/C23H31FN4O/c1-26-12-3-2-7-21(26)23(29)27-13-10-18(11-14-27)28-20-9-8-17(24)15-19(20)25-22(28)16-5-4-6-16/h8-9,15-16,18,21H,2-7,10-14H2,1H3
• InChIKey: GMQSSXOAKOVFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-5-fluoro-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-cyclobutyl-5-fluoro-1-[1-(1-methylpiperidine-2-carbonyl)piperidin-4-yl]-1,3-benzodiazole
• Synonyms: 2-cyclobutyl-5-fluoro-1-{1-[(1-methyl-2-piperidinyl)carbonyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26595566
• LogD (pH = 7.4): 2.4942555
• Log P: 3.180833
• Molar Refractivity: 111.5611 cm^3
• Polarizability: 44.224888 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.6
• LOG S: -4.3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3