(2R,4S)-4-hydroxy-1-[(2E,6Z)-nona-2,6-dien-1-yl]piperidine-2-carboxylic acid

• ChemBase ID: 662932
• Molecular Formular: C15H25NO3
• Molecular Mass: 267.3639
• Monoisotopic Mass: 267.18344367
• SMILES: [C@H]1(N(CC[C@@H](C1)O)C/C=C/CC/C=C\CC)C(=O)O
• Canonical SMILES: CC/C=C\CC/C=C/CN1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C15H25NO3/c1-2-3-4-5-6-7-8-10-16-11-9-13(17)12-14(16)15(18)19/h3-4,7-8,13-14,17H,2,5-6,9-12H2,1H3,(H,18,19)/b4-3-,8-7+/t13-,14+/m0/s1
• InChIKey: TWPCJXJUILTZEW-ISAYCPCXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-4-hydroxy-1-[(2E,6Z)-nona-2,6-dien-1-yl]piperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-4-hydroxy-1-[(2E,6Z)-nona-2,6-dien-1-yl]piperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-4-hydroxy-1-[(2E,6Z)-nona-2,6-dien-1-yl]piperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7780473
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5490897
• LogD (pH = 7.4): -0.5563044
• Log P: -0.5491737
• Molar Refractivity: 78.5001 cm^3
• Polarizability: 29.80127 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -4.67
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7