(2E)-3-(3,4-dimethoxyphenyl)-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase ID: 552013
• Molecular Formular: C26H28F3N3O4
• Molecular Mass: 503.5134296
• Monoisotopic Mass: 503.20319105
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3cc(c(cc3)OC)OC)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)OC)OC)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C26H28F3N3O4/c1-34-16-24-30-20-15-18(26(27,28)29)6-7-21(20)32(24)19-10-12-31(13-11-19)25(33)9-5-17-4-8-22(35-2)23(14-17)36-3/h4-9,14-15,19H,10-13,16H2,1-3H3/b9-5+
• InChIKey: YHYJZDPBMJNEBS-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5783691
• LogD (pH = 7.4): 3.607378
• Log P: 3.6077616
• Molar Refractivity: 129.7979 cm^3
• Polarizability: 49.684456 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.53
• LOG S: -6.61
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4