N-ethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase ID: 508455
• Molecular Formular: C22H28FN3
• Molecular Mass: 353.4762232
• Monoisotopic Mass: 353.22672613
• SMILES: N(C1CN(C/C=C/c2ccc(F)cc2)CCC1)(Cc1ccncc1)CC
• Canonical SMILES: CCN(C1CCCN(C1)C/C=C/c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C22H28FN3/c1-2-26(17-20-11-13-24-14-12-20)22-6-4-16-25(18-22)15-3-5-19-7-9-21(23)10-8-19/h3,5,7-14,22H,2,4,6,15-18H2,1H3/b5-3+
• InChIKey: NPDYRMFTFANLAG-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: N-ethyl-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-N-(pyridin-4-ylmethyl)piperidin-3-amine
• Synonyms: N-ethyl-1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-N-(4-pyridinylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5699745
• LogD (pH = 7.4): 2.1657867
• Log P: 4.015078
• Molar Refractivity: 107.5703 cm^3
• Polarizability: 41.102528 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.41
• LOG S: -2.94
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6