3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 728010
• Molecular Formular: C26H32N2O
• Molecular Mass: 388.54508
• Monoisotopic Mass: 388.25146365
• SMILES: N1(C(=O)CCC2CCN(CC2)C/C=C/c2ccccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H32N2O/c29-26(28-20-16-24-10-4-5-11-25(24)21-28)13-12-23-14-18-27(19-15-23)17-6-9-22-7-2-1-3-8-22/h1-11,23H,12-21H2/b9-6+
• InChIKey: PANDBIXPZJWPJB-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}propan-1-one
• Synonyms: 2-(3-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5101033
• LogD (pH = 7.4): 3.1624582
• Log P: 4.63561
• Molar Refractivity: 122.0151 cm^3
• Polarizability: 46.8747 Å^3
• Polar Surface Area: 23.55 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: 4.05
• LOG S: -5.18
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6