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

• ChemBase ID: 865170
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CC1)cccc2)C1OCCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)n2c(nc3c2cccc3)C2CCCO2)cc(c1OC)OC
• InChI: InChI=1S/C27H33N3O5/c1-32-23-15-18(16-24(33-2)26(23)34-3)17-25(31)29-12-10-19(11-13-29)30-21-8-5-4-7-20(21)28-27(30)22-9-6-14-35-22/h4-5,7-8,15-16,19,22H,6,9-14,17H2,1-3H3
• InChIKey: OVAMTTSLAURKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(oxolan-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-(oxolan-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: 2-(tetrahydro-2-furanyl)-1-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6252415
• LogD (pH = 7.4): 2.6643791
• Log P: 2.6649034
• Molar Refractivity: 131.8794 cm^3
• Polarizability: 52.48778 Å^3
• Polar Surface Area: 75.05 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: 1.24
• LOG S: -5.01
• Polar Surface Area: 75.05 Å^2
• Rotatable Bonds: 4