1-[(2E)-3-phenylprop-2-en-1-yl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 443927
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: N1(CCN(CC1)C/C=C/c1ccccc1)C1CCNC1
• Canonical SMILES: C1NCC(C1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H25N3/c1-2-5-16(6-3-1)7-4-10-19-11-13-20(14-12-19)17-8-9-18-15-17/h1-7,17-18H,8-15H2/b7-4+
• InChIKey: ZQSVRSZNVMQQQU-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-pyrrolidin-3-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3515847
• LogD (pH = 7.4): -1.4478356
• Log P: 1.9554763
• Molar Refractivity: 86.2604 cm^3
• Polarizability: 33.609528 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -1.14
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4