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

• ChemBase ID: 824973
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3cc(c(cc3)OC)OC)CC1)cccc2)c1ncccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC(CC2)n2c(nc3c2cccc3)c2ccccn2)ccc1OC
• InChI: InChI=1S/C28H28N4O3/c1-34-25-12-10-20(19-26(25)35-2)11-13-27(33)31-17-14-21(15-18-31)32-24-9-4-3-7-22(24)30-28(32)23-8-5-6-16-29-23/h3-13,16,19,21H,14-15,17-18H2,1-2H3/b13-11+
• InChIKey: LNKIHYHSOZAORJ-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,4-dimethoxyphenyl)-1-{4-[2-(pyridin-2-yl)-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-(pyridin-2-yl)-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-(2-pyridinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.973755
• LogD (pH = 7.4): 3.973916
• Log P: 3.9739182
• Molar Refractivity: 145.5028 cm^3
• Polarizability: 53.72193 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.7
• LOG S: -6.37
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4