(1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate

• ChemBase ID: 129390
• Molecular Formular: C19H27ClN2O4
• Molecular Mass: 382.88168
• Monoisotopic Mass: 382.16593503
• SMILES: Nc1c2OCCOc2c(cc1Cl)C(=O)OCC1CCN(CCCC)CC1
• Canonical SMILES: CCCCN1CCC(CC1)COC(=O)c1cc(Cl)c(c2c1OCCO2)N
• InChI: InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3
• InChIKey: AOOSJYIINXVNHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate
• IUPAC Traditional name: (1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate
• Synonyms: SB-204,070

Database IDs

• CAS Number: 148688-01-1
• PubChem SID: 162223684
• PubChem CID: 121881
• CHEMBL: 68131
• Wikipedia Title: SB-204,070

CALCULATED PROPERTIES

• Acid pKa: 16.279446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38055974
• LogD (pH = 7.4): 0.5556127
• Log P: 3.0762799
• Molar Refractivity: 102.6886 cm^3
• Polarizability: 39.48128 Å^3
• Polar Surface Area: 74.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true