4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 363312
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H23NO4/c23-21(24)17-6-4-16(5-7-17)18-2-1-9-22(14-18)13-15-3-8-19-20(12-15)26-11-10-25-19/h3-8,12,18H,1-2,9-11,13-14H2,(H,23,24)
• InChIKey: RKWQHFWTEDRAMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9216714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6977355
• LogD (pH = 7.4): 0.6982416
• Log P: 0.70388263
• Molar Refractivity: 99.5229 cm^3
• Polarizability: 38.318085 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.59
• LOG S: -4.84
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4