(2R,4S)-1-(2H-1,3-benzodioxol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 759748
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)Cc1c2OCOc2ccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1cccc2c1OCO2
• InChI: InChI=1S/C14H17NO5/c16-10-4-5-15(11(6-10)14(17)18)7-9-2-1-3-12-13(9)20-8-19-12/h1-3,10-11,16H,4-8H2,(H,17,18)/t10-,11+/m0/s1
• InChIKey: VKJMDPMIOUDWLZ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(2H-1,3-benzodioxol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(2H-1,3-benzodioxol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(1,3-benzodioxol-4-ylmethyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.054924
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.180508
• LogD (pH = 7.4): -2.2204056
• Log P: -2.1801648
• Molar Refractivity: 69.9218 cm^3
• Polarizability: 27.677427 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: -0.48
• LOG S: -2.9
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 3