2-[2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxy]acetic acid

• ChemBase ID: 695001
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)CCCC1)CCN(Cc1c(OCC(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)O)CCN1CCCCC1=O
• InChI: InChI=1S/C17H24N2O4/c1-18(10-11-19-9-5-4-8-16(19)20)12-14-6-2-3-7-15(14)23-13-17(21)22/h2-3,6-7H,4-5,8-13H2,1H3,(H,21,22)
• InChIKey: GXYLWSPKEJQCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxyacetic acid
• Synonyms: [2-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6088307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5564665
• LogD (pH = 7.4): -1.7590176
• Log P: -1.56138
• Molar Refractivity: 86.9351 cm^3
• Polarizability: 33.795033 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.78
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 8