(3S,4S)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 739679
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)C/C=C/c1ccccc1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-21-18-24(12-6-9-19-7-2-1-3-8-19)17-20(21)25-13-15-26(16-14-25)22-10-4-5-11-23-22/h1-11,20-21,27H,12-18H2/b9-6+/t20-,21-/m0/s1
• InChIKey: BQNORJNAJBPJBY-LKKUEKHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2E)-3-phenylprop-2-en-1-yl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2E)-3-phenyl-2-propen-1-yl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21577065
• LogD (pH = 7.4): 1.8973446
• Log P: 2.9161348
• Molar Refractivity: 111.3073 cm^3
• Polarizability: 42.491455 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.25
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 5