(2E)-1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 334135
• Molecular Formular: C29H26FN3O4
• Molecular Mass: 499.5328432
• Monoisotopic Mass: 499.19073455
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3ccc(cc3)OC)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H26FN3O4/c1-35-23-7-2-19(3-8-23)4-11-28(34)32-14-12-22(13-15-32)33-25-9-6-21(30)17-24(25)31-29(33)20-5-10-26-27(16-20)37-18-36-26/h2-11,16-17,22H,12-15,18H2,1H3/b11-4+
• InChIKey: CCIDTKGFRIMBKC-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.618669
• LogD (pH = 7.4): 4.727745
• Log P: 4.7293468
• Molar Refractivity: 147.5518 cm^3
• Polarizability: 54.171932 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.96
• LOG S: -6.28
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4