2-(1H-1,3-benzodiazol-1-yl)-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 422241
• Molecular Formular: C20H20F2N4O
• Molecular Mass: 370.3958064
• Monoisotopic Mass: 370.16051772
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H20F2N4O/c21-16-8-7-14(10-17(16)22)24-15-4-3-9-25(11-15)20(27)12-26-13-23-18-5-1-2-6-19(18)26/h1-2,5-8,10,13,15,24H,3-4,9,11-12H2
• InChIKey: CEEXCPIPAVISAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(1H-benzimidazol-1-ylacetyl)-N-(3,4-difluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.338602
• LogD (pH = 7.4): 2.62146
• Log P: 2.6270404
• Molar Refractivity: 99.4922 cm^3
• Polarizability: 38.06921 Å^3
• Polar Surface Area: 50.16 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: 3.85
• LOG S: -5.19
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4