(3R,5R)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrrolidin-3-ol

• ChemBase ID: 711747
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: C(=O)(N1CCN(CC1)C/C=C/c1ccccc1)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H25N3O2/c22-16-13-17(19-14-16)18(23)21-11-9-20(10-12-21)8-4-7-15-5-2-1-3-6-15/h1-7,16-17,19,22H,8-14H2/b7-4+/t16-,17-/m1/s1
• InChIKey: UGYBCTNMKNZBGK-MWRSBEEJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5R)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrrolidin-3-ol
• IUPAC Traditional name: (3R,5R)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyrrolidin-3-ol
• Synonyms: (3R,5R)-5-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}carbonyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3039398
• LogD (pH = 7.4): -1.1848876
• Log P: 0.5770789
• Molar Refractivity: 91.9791 cm^3
• Polarizability: 35.683773 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.06
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 4