3-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 454060
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21NO6/c23-20(12-26-17-6-7-18-19(10-17)28-13-27-18)22-8-2-5-16(11-22)14-3-1-4-15(9-14)21(24)25/h1,3-4,6-7,9-10,16H,2,5,8,11-13H2,(H,24,25)
• InChIKey: ZRTYFEVPIWKNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(2H-1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(1,3-benzodioxol-5-yloxy)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0937295
• LogD (pH = 7.4): -0.57117945
• Log P: 2.5639267
• Molar Refractivity: 99.9531 cm^3
• Polarizability: 38.805477 Å^3
• Polar Surface Area: 85.3 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: 3.17
• LOG S: -4.7
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 5