1-(4-benzylpiperazin-1-yl)-3-[1-(prop-2-en-1-yl)piperidin-3-yl]propan-1-one

• ChemBase ID: 642422
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1(C(=O)CCC2CN(CC=C)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: C=CCN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O/c1-2-12-23-13-6-9-21(19-23)10-11-22(26)25-16-14-24(15-17-25)18-20-7-4-3-5-8-20/h2-5,7-8,21H,1,6,9-19H2
• InChIKey: KDPYKSYEJJGGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(prop-2-en-1-yl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(prop-2-en-1-yl)piperidin-3-yl]propan-1-one
• Synonyms: 1-[3-(1-allylpiperidin-3-yl)propanoyl]-4-benzylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7561803
• LogD (pH = 7.4): 1.3667394
• Log P: 2.917656
• Molar Refractivity: 108.9101 cm^3
• Polarizability: 42.38456 Å^3
• Polar Surface Area: 26.79 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: 3.1
• LOG S: -4.44
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7