1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl}piperidine

• ChemBase ID: 411718
• Molecular Formular: C18H25FN2
• Molecular Mass: 288.4029032
• Monoisotopic Mass: 288.20017703
• SMILES: N1(C2CN(CC2)C/C=C/c2ccc(F)cc2)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCC(C1)N1CCCCC1
• InChI: InChI=1S/C18H25FN2/c19-17-8-6-16(7-9-17)5-4-11-20-14-10-18(15-20)21-12-2-1-3-13-21/h4-9,18H,1-3,10-15H2/b5-4+
• InChIKey: PWCKBPVUZORZDS-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl}piperidine
• IUPAC Traditional name: 1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl}piperidine
• Synonyms: 1-{1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidin-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.093208276
• LogD (pH = 7.4): 1.0736729
• Log P: 3.4844728
• Molar Refractivity: 87.8634 cm^3
• Polarizability: 33.514076 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -2.88
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4