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

• ChemBase ID: 691256
• Molecular Formular: C28H37N3O
• Molecular Mass: 431.61288
• Monoisotopic Mass: 431.29366282
• SMILES: N1(C(=O)CCC2CN(C/C=C/c3ccccc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C28H37N3O/c32-28(31-21-19-30(20-22-31)23-26-11-5-2-6-12-26)16-15-27-14-8-18-29(24-27)17-7-13-25-9-3-1-4-10-25/h1-7,9-13,27H,8,14-24H2/b13-7+
• InChIKey: MJOAHUVHSWDYQJ-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-3-yl}propan-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(2E)-3-phenyl-2-propen-1-yl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07226004
• LogD (pH = 7.4): 3.0842042
• Log P: 4.520795
• Molar Refractivity: 134.6786 cm^3
• Polarizability: 52.09055 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.88
• LOG S: -3.8
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8