1-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}isoquinoline

• ChemBase ID: 831785
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c1(N2CCN(CC2)C/C=C/c2ccc(cc2)OC)c2c(ccn1)cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C23H25N3O/c1-27-21-10-8-19(9-11-21)5-4-14-25-15-17-26(18-16-25)23-22-7-3-2-6-20(22)12-13-24-23/h2-13H,14-18H2,1H3/b5-4+
• InChIKey: VWKOVLBPDSXDLD-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}isoquinoline
• IUPAC Traditional name: 1-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}isoquinoline
• Synonyms: 1-{4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2297952
• LogD (pH = 7.4): 4.1446695
• Log P: 4.471389
• Molar Refractivity: 112.5379 cm^3
• Polarizability: 43.802902 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.04
• LOG S: -4.27
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5