1-(4-{2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-phenoxyethan-1-one

• ChemBase ID: 865328
• Molecular Formular: C28H29N3O3
• Molecular Mass: 455.54816
• Monoisotopic Mass: 455.2208918
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)COc2ccccc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)COc1ccccc1)cccc2
• InChI: InChI=1S/C28H29N3O3/c1-33-23-13-11-21(12-14-23)19-27-29-25-9-5-6-10-26(25)31(27)22-15-17-30(18-16-22)28(32)20-34-24-7-3-2-4-8-24/h2-14,22H,15-20H2,1H3
• InChIKey: SJFIEDIGEYZGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(4-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-(4-{2-[(4-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-phenoxyethanone
• Synonyms: 2-(4-methoxybenzyl)-1-[1-(phenoxyacetyl)-4-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.585451
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6654658
• LogD (pH = 7.4): 4.0452447
• Log P: 4.0535173
• Molar Refractivity: 131.1754 cm^3
• Polarizability: 52.17727 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.41
• LOG S: -5.2
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6