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

• ChemBase ID: 518616
• Molecular Formular: C27H27N3O2S
• Molecular Mass: 457.58718
• Monoisotopic Mass: 457.18239812
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)/C=C/c2sccc2)CC1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nc2c(n1C1CCN(CC1)C(=O)/C=C/c1cccs1)cccc2
• InChI: InChI=1S/C27H27N3O2S/c1-20-8-10-22(11-9-20)32-19-26-28-24-6-2-3-7-25(24)30(26)21-14-16-29(17-15-21)27(31)13-12-23-5-4-18-33-23/h2-13,18,21H,14-17,19H2,1H3/b13-12+
• InChIKey: JKNRLZUHRAGZON-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[2-(4-methylphenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{4-[2-(4-methylphenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(thiophen-2-yl)prop-2-en-1-one
• Synonyms: 2-[(4-methylphenoxy)methyl]-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): 5.117048
• LogD (pH = 7.4): 5.161977
• Log P: 5.1625834
• Molar Refractivity: 132.3376 cm^3
• Polarizability: 51.821587 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.98
• LOG S: -7.77
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6