4-hydroxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 792988
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: C(=O)(c1cc2c(cc1C)OCCO2)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1cc2OCCOc2cc1C)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H19NO6/c1-10-8-12-13(23-7-6-22-12)9-11(10)14(18)17-4-2-16(21,3-5-17)15(19)20/h8-9,21H,2-7H2,1H3,(H,19,20)
• InChIKey: ZKRSUDQGQCFDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2212462
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9353682
• LogD (pH = 7.4): -3.1196551
• Log P: 0.3219822
• Molar Refractivity: 80.7771 cm^3
• Polarizability: 30.821518 Å^3
• Polar Surface Area: 96.3 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: 0.61
• LOG S: -2.06
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 2