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

• ChemBase ID: 457154
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C24H37N3O2/c28-24(26-15-13-25(14-16-26)19-21-5-2-1-3-6-21)9-8-22-7-4-12-27(20-22)23-10-17-29-18-11-23/h1-3,5-6,22-23H,4,7-20H2
• InChIKey: MSXMIUHYXIRBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-[1-(oxan-4-yl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-[1-(oxan-4-yl)piperidin-3-yl]propan-1-one
• Synonyms: 1-benzyl-4-{3-[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9148674
• LogD (pH = 7.4): -0.49053493
• Log P: 2.1475923
• Molar Refractivity: 118.2229 cm^3
• Polarizability: 46.249012 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -1.52
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6