1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase ID: 779647
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(C)C)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)C(C)C)C1CCC1
• InChI: InChI=1S/C20H26FN3O/c1-13(2)20(25)23-10-8-16(9-11-23)24-18-7-6-15(21)12-17(18)22-19(24)14-4-3-5-14/h6-7,12-14,16H,3-5,8-11H2,1-2H3
• InChIKey: DMHXWIHRHNZLFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• Synonyms: 2-cyclobutyl-5-fluoro-1-(1-isobutyryl-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9905448
• LogD (pH = 7.4): 3.458733
• Log P: 3.4705343
• Molar Refractivity: 95.4462 cm^3
• Polarizability: 37.901505 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -5.21
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2