1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)butan-1-one

• ChemBase ID: 687106
• Molecular Formular: C24H28FN3O2
• Molecular Mass: 409.4964232
• Monoisotopic Mass: 409.21655537
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCC)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)n1c(Cc2ccccc2OC)nc2c1ccc(c2)F
• InChI: InChI=1S/C24H28FN3O2/c1-3-6-24(29)27-13-11-19(12-14-27)28-21-10-9-18(25)16-20(21)26-23(28)15-17-7-4-5-8-22(17)30-2/h4-5,7-10,16,19H,3,6,11-15H2,1-2H3
• InChIKey: XGYUAHJABFYRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)butan-1-one
• Synonyms: 1-(1-butyryl-4-piperidinyl)-5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.460615
• LogD (pH = 7.4): 3.8169408
• Log P: 3.8244202
• Molar Refractivity: 114.6576 cm^3
• Polarizability: 45.217194 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -5.3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3