(3S,5S)-1-[(2E)-3-phenylprop-2-en-1-yl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 670706
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [C@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)C/C=C/c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C/C=C/c2ccccc2)C[C@H](C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-14-20-10-4-5-11-23-20)18-13-19(22(27)28)16-25(15-18)12-6-9-17-7-2-1-3-8-17/h1-11,18-19H,12-16H2,(H,24,26)(H,27,28)/b9-6+/t18-,19-/m0/s1
• InChIKey: QKBWCPONBIMSGE-BDJRERGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-[(2E)-3-phenylprop-2-en-1-yl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-[(2E)-3-phenylprop-2-en-1-yl]-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-[(2E)-3-phenyl-2-propen-1-yl]-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1421223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60722136
• LogD (pH = 7.4): -0.60238725
• Log P: -0.5965184
• Molar Refractivity: 107.8855 cm^3
• Polarizability: 41.62659 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -1.91
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7