1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 504983
• Molecular Formular: C19H24FN3
• Molecular Mass: 313.4123632
• Monoisotopic Mass: 313.195426
• SMILES: n1(nccc1)CCC1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H24FN3/c20-19-6-4-17(5-7-19)3-1-12-22-14-8-18(9-15-22)10-16-23-13-2-11-21-23/h1-7,11,13,18H,8-10,12,14-16H2/b3-1+
• InChIKey: CCVGYVJTNRZZDP-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7750936
• LogD (pH = 7.4): 2.505467
• Log P: 3.7322185
• Molar Refractivity: 105.0561 cm^3
• Polarizability: 35.34597 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -3.37
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 6