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

• ChemBase ID: 778139
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)C1CC=CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)C1CC=CC1
• InChI: InChI=1S/C24H33N3O2/c28-23(26-18-16-25(17-19-26)22-8-2-1-3-9-22)11-10-20-12-14-27(15-13-20)24(29)21-6-4-5-7-21/h1-5,8-9,20-21H,6-7,10-19H2
• InChIKey: IQYULUAXDOBEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(cyclopent-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 1-{3-[1-(cyclopent-3-en-1-ylcarbonyl)piperidin-4-yl]propanoyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8053582
• LogD (pH = 7.4): 2.8089597
• Log P: 2.8090057
• Molar Refractivity: 117.6993 cm^3
• Polarizability: 44.606667 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.62
• LOG S: -4.32
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5