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

• ChemBase ID: 793485
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H17NO5/c16-11-6-15(7-14(17)18)4-3-10(11)9-1-2-12-13(5-9)20-8-19-12/h1-2,5,10-11,16H,3-4,6-8H2,(H,17,18)/t10-,11+/m0/s1
• InChIKey: JDTWOYSAVFWRNY-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1127578
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.1645923
• LogD (pH = 7.4): -2.169399
• Log P: -2.1645818
• Molar Refractivity: 69.9097 cm^3
• Polarizability: 27.604471 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.82
• LOG S: -4.01
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 3