1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one

• ChemBase ID: 493315
• Molecular Formular: C19H20FN3O2
• Molecular Mass: 341.3794032
• Monoisotopic Mass: 341.15395512
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCc2occc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCc1ccco1
• InChI: InChI=1S/C19H20FN3O2/c20-13-6-8-15-16(12-13)22-19(21-15)17-5-1-2-10-23(17)18(24)9-7-14-4-3-11-25-14/h3-4,6,8,11-12,17H,1-2,5,7,9-10H2,(H,21,22)
• InChIKey: AMVHFMMWYHNQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-3-(furan-2-yl)propan-1-one
• Synonyms: 5-fluoro-2-{1-[3-(2-furyl)propanoyl]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7800066
• LogD (pH = 7.4): 2.887623
• Log P: 2.8892336
• Molar Refractivity: 91.0809 cm^3
• Polarizability: 35.968796 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.41
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4