1-(4-benzylpiperazin-1-yl)-3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 500793
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C25H35N3O2/c29-24(27-17-15-26(16-18-27)19-21-7-2-1-3-8-21)13-12-22-9-6-14-28(20-22)25(30)23-10-4-5-11-23/h1-3,7-8,10,22H,4-6,9,11-20H2
• InChIKey: BFRVXVIRBJUUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3198009
• LogD (pH = 7.4): 2.7536554
• Log P: 2.9326217
• Molar Refractivity: 121.4957 cm^3
• Polarizability: 46.835995 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.56
• LOG S: -3.56
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6