1-{4-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 750390
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)Cc2c(C1)cccc2
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H26N2O4/c1-28-16-22(26)24-12-10-21(11-13-24)29-20-8-6-17(7-9-20)23(27)25-14-18-4-2-3-5-19(18)15-25/h2-9,21H,10-16H2,1H3
• InChIKey: DPDLWJLDYXDRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2,3-dihydro-1H-isoindole-2-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[4-(1,3-dihydroisoindole-2-carbonyl)phenoxy]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 2-(4-{[1-(methoxyacetyl)piperidin-4-yl]oxy}benzoyl)isoindoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6688462
• LogD (pH = 7.4): 1.6688464
• Log P: 1.6688464
• Molar Refractivity: 110.7359 cm^3
• Polarizability: 42.28667 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.76
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5