1-(4-benzylpiperazin-1-yl)-3-[1-(furan-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 356853
• Molecular Formular: C24H33N3O2
• Molecular Mass: 395.53772
• Monoisotopic Mass: 395.25727731
• SMILES: N1(C(=O)CCC2CN(Cc3occc3)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C24H33N3O2/c28-24(27-15-13-25(14-16-27)18-21-6-2-1-3-7-21)11-10-22-8-4-12-26(19-22)20-23-9-5-17-29-23/h1-3,5-7,9,17,22H,4,8,10-16,18-20H2
• InChIKey: DBUALKCRVGCDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(furan-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(furan-2-ylmethyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(2-furylmethyl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5367573
• LogD (pH = 7.4): 1.6440226
• Log P: 2.971126
• Molar Refractivity: 116.7509 cm^3
• Polarizability: 45.37426 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.64
• LOG S: -1.75
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 7