(2E)-3-(3-fluorophenyl)-1-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 347117
• Molecular Formular: C25H26FN3O2
• Molecular Mass: 419.4912432
• Monoisotopic Mass: 419.20090531
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3cc(F)ccc3)CC1)cccc2)C1OCCC1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N1CCC(CC1)n1c(nc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C25H26FN3O2/c26-19-6-3-5-18(17-19)10-11-24(30)28-14-12-20(13-15-28)29-22-8-2-1-7-21(22)27-25(29)23-9-4-16-31-23/h1-3,5-8,10-11,17,20,23H,4,9,12-16H2/b11-10+
• InChIKey: FXFSVSJOWKLOCH-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-fluorophenyl)-1-{4-[2-(oxolan-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(3-fluorophenyl)-1-{4-[2-(oxolan-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• Synonyms: 1-{1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7660487
• LogD (pH = 7.4): 3.805187
• Log P: 3.8057113
• Molar Refractivity: 118.4005 cm^3
• Polarizability: 46.255836 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -6.52
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4