1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 713233
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CC1)cccc2)c1ncccc1
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)n2c(nc3c2cccc3)c2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C28H30N4O4/c1-34-24-16-19(17-25(35-2)27(24)36-3)18-26(33)31-14-11-20(12-15-31)32-23-10-5-4-8-21(23)30-28(32)22-9-6-7-13-29-22/h4-10,13,16-17,20H,11-12,14-15,18H2,1-3H3
• InChIKey: FOGJQUWBRXBEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(pyridin-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: 2-(2-pyridinyl)-1-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.290992
• LogD (pH = 7.4): 3.2911527
• Log P: 3.2911546
• Molar Refractivity: 146.2717 cm^3
• Polarizability: 54.5451 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.19
• LOG S: -5.57
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 4