1-(4-benzylpiperazin-1-yl)-3-[1-(3-phenylpropyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 399000
• Molecular Formular: C28H39N3O
• Molecular Mass: 433.62876
• Monoisotopic Mass: 433.30931288
• SMILES: N1(C(=O)CCC2CN(CCCc3ccccc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C28H39N3O/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/h1-6,9-12,27H,7-8,13-24H2
• InChIKey: GYOBSGHUCWVBFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(3-phenylpropyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(3-phenylpropyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(3-phenylpropyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3766653
• LogD (pH = 7.4): 2.2638009
• Log P: 4.6441092
• Molar Refractivity: 133.716 cm^3
• Polarizability: 52.170208 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.98
• LOG S: -3.83
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 9