2-methoxy-1-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 702136
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(n(c2c(n1)cccc2)C1CCN(C(=O)COC)CC1)COc1ccccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1c(COc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-27-16-22(26)24-13-11-17(12-14-24)25-20-10-6-5-9-19(20)23-21(25)15-28-18-7-3-2-4-8-18/h2-10,17H,11-16H2,1H3
• InChIKey: TZUJCUOGRQSOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[2-(phenoxymethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[2-(phenoxymethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1-[1-(methoxyacetyl)-4-piperidinyl]-2-(phenoxymethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.835953
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1571925
• LogD (pH = 7.4): 2.2021208
• Log P: 2.2027273
• Molar Refractivity: 106.4437 cm^3
• Polarizability: 42.66066 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -3.43
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5