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

• ChemBase ID: 497800
• Molecular Formular: C22H28FN3
• Molecular Mass: 353.4762232
• Monoisotopic Mass: 353.22672613
• SMILES: N1(CC(N(CCc2ncccc2)C)CCC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: CN(C1CCCN(C1)C/C=C/c1ccc(cc1)F)CCc1ccccn1
• InChI: InChI=1S/C22H28FN3/c1-25(17-13-21-7-2-3-14-24-21)22-8-5-16-26(18-22)15-4-6-19-9-11-20(23)12-10-19/h2-4,6-7,9-12,14,22H,5,8,13,15-18H2,1H3/b6-4+
• InChIKey: XIYWMXYSCGRSBR-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51344204
• LogD (pH = 7.4): 2.1127067
• Log P: 3.9767547
• Molar Refractivity: 106.9989 cm^3
• Polarizability: 41.027737 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: 4.11
• LOG S: -3.54
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 7