4-hydroxy-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine-4-carboxylic acid

• ChemBase ID: 862613
• Molecular Formular: C17H18N2O5
• Molecular Mass: 330.33522
• Monoisotopic Mass: 330.12157169
• SMILES: c12c(N3CCC(C(=O)O)(CC3)O)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H18N2O5/c1-10-6-13(19-4-2-17(22,3-5-19)16(20)21)11-7-14-15(24-9-23-14)8-12(11)18-10/h6-8,22H,2-5,9H2,1H3,(H,20,21)
• InChIKey: QWRXRAXXRHHSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4317636
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.01679
• LogD (pH = 7.4): -1.0372558
• Log P: -1.0190337
• Molar Refractivity: 84.615 cm^3
• Polarizability: 33.779316 Å^3
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.49
• LOG S: -2.49
• Polar Surface Area: 92.12 Å^2
• Rotatable Bonds: 2