2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

• ChemBase ID: 860353
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: c1(C(N2CCC(CC2)CO)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OCC1CCN(CC1)C(c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C16H21NO5/c18-10-11-3-5-17(6-4-11)15(16(19)20)12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,15,18H,3-8,10H2,(H,19,20)
• InChIKey: MCMAZWNFJONWIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• Synonyms: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(hydroxymethyl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.119768
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8323874
• LogD (pH = 7.4): -1.8481193
• Log P: -1.8322792
• Molar Refractivity: 79.9303 cm^3
• Polarizability: 31.338642 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.1
• LOG S: -4.45
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 4