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

• ChemBase ID: 340246
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cocc3)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)c1cocc1)C1CCC1
• InChI: InChI=1S/C21H22FN3O2/c22-16-4-5-19-18(12-16)23-20(14-2-1-3-14)25(19)17-6-9-24(10-7-17)21(26)15-8-11-27-13-15/h4-5,8,11-14,17H,1-3,6-7,9-10H2
• InChIKey: XPGXEDFWRILJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.741443
• LogD (pH = 7.4): 3.209631
• Log P: 3.221432
• Molar Refractivity: 99.4287 cm^3
• Polarizability: 38.63488 Å^3
• Polar Surface Area: 51.27 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: 2.67
• LOG S: -5.55
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 3