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

• ChemBase ID: 583547
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1)C1=CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C26H36N2O2/c29-25(27-16-14-23(15-17-27)20-22-6-2-1-3-7-22)11-10-21-12-18-28(19-13-21)26(30)24-8-4-5-9-24/h1-3,6-8,21,23H,4-5,9-20H2
• InChIKey: NREDBJMRPZVKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.998831
• LogD (pH = 7.4): 3.9988332
• Log P: 3.9988332
• Molar Refractivity: 122.2966 cm^3
• Polarizability: 47.07968 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.01
• LOG S: -5.79
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6