2-(2H-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

• ChemBase ID: 764241
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: c1(C(N2CCC(CC2)OCCOC)C(=O)O)cc2c(OCO2)cc1
• Canonical SMILES: COCCOC1CCN(CC1)C(c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C17H23NO6/c1-21-8-9-22-13-4-6-18(7-5-13)16(17(19)20)12-2-3-14-15(10-12)24-11-23-14/h2-3,10,13,16H,4-9,11H2,1H3,(H,19,20)
• InChIKey: ANYFJVOVACYMIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid
• Synonyms: 1,3-benzodioxol-5-yl[4-(2-methoxyethoxy)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.97114944
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5873445
• LogD (pH = 7.4): -1.6039991
• Log P: -1.5872183
• Molar Refractivity: 85.7165 cm^3
• Polarizability: 33.966316 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.3
• LOG S: -4.84
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7