1-(2-phenylethyl)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-2-one

• ChemBase ID: 527102
• Molecular Formular: C27H33N3O2
• Molecular Mass: 431.56982
• Monoisotopic Mass: 431.25727731
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H33N3O2/c31-26-14-13-25(22-30(26)17-15-24-10-5-2-6-11-24)27(32)29-20-18-28(19-21-29)16-7-12-23-8-3-1-4-9-23/h1-12,25H,13-22H2/b12-7+
• InChIKey: QXDFCANJMZWUOY-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-2-one
• IUPAC Traditional name: 1-(2-phenylethyl)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}piperidin-2-one
• Synonyms: 1-(2-phenylethyl)-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2600179
• LogD (pH = 7.4): 3.250576
• Log P: 3.3023396
• Molar Refractivity: 129.806 cm^3
• Polarizability: 49.88267 Å^3
• Polar Surface Area: 43.86 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: 4.42
• LOG S: -3.16
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7