3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 452723
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(c(cc2c(c1)OCCO2)OC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COc1cc2OCCOc2cc1CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H25NO5/c1-26-19-12-21-20(27-8-9-28-21)11-18(19)14-23-7-3-6-17(13-23)15-4-2-5-16(10-15)22(24)25/h2,4-5,10-12,17H,3,6-9,13-14H2,1H3,(H,24,25)
• InChIKey: SDYSEDLQPMNHHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7965066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5465562
• LogD (pH = 7.4): 0.527256
• Log P: 0.5506267
• Molar Refractivity: 105.9861 cm^3
• Polarizability: 40.843807 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.44
• LOG S: -4.93
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5