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

• ChemBase ID: 502241
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)c2cc3c(OCO3)cc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FN3O3/c21-13-5-6-14-15(10-13)23-19(22-14)16-3-1-2-8-24(16)20(25)12-4-7-17-18(9-12)27-11-26-17/h4-7,9-10,16H,1-3,8,11H2,(H,22,23)
• InChIKey: QOBDZVQJYZKVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-2-yl]-5-fluoro-1H-1,3-benzodiazole
• Synonyms: 2-[1-(1,3-benzodioxol-5-ylcarbonyl)-2-piperidinyl]-5-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.074224
• LogD (pH = 7.4): 3.1817844
• Log P: 3.1833937
• Molar Refractivity: 95.6505 cm^3
• Polarizability: 37.68268 Å^3
• Polar Surface Area: 67.45 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: 1.91
• LOG S: -3.51
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2