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

• ChemBase ID: 409182
• Molecular Formular: C27H26FN3O2S
• Molecular Mass: 475.5776432
• Monoisotopic Mass: 475.17297631
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3sccc3)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)/C=C/c1cccs1)ccc(c2)F
• InChI: InChI=1S/C27H26FN3O2S/c1-33-25-7-3-2-5-19(25)17-26-29-23-18-20(28)8-10-24(23)31(26)21-12-14-30(15-13-21)27(32)11-9-22-6-4-16-34-22/h2-11,16,18,21H,12-15,17H2,1H3/b11-9+
• InChIKey: PJZMOESDUUCTDU-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5878234
• LogD (pH = 7.4): 4.9441495
• Log P: 4.951629
• Molar Refractivity: 132.7358 cm^3
• Polarizability: 51.45401 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: 4.95
• LOG S: -7.43
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5