1-(4-phenylpiperazin-1-yl)-3-[1-(3-phenylpropyl)piperidin-4-yl]propan-1-one

• ChemBase ID: 824775
• Molecular Formular: C27H37N3O
• Molecular Mass: 419.60218
• Monoisotopic Mass: 419.29366282
• SMILES: N1(C(=O)CCC2CCN(CC2)CCCc2ccccc2)CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C27H37N3O/c31-27(30-22-20-29(21-23-30)26-11-5-2-6-12-26)14-13-25-15-18-28(19-16-25)17-7-10-24-8-3-1-4-9-24/h1-6,8-9,11-12,25H,7,10,13-23H2
• InChIKey: VIJTXYNOFHPCKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylpiperazin-1-yl)-3-[1-(3-phenylpropyl)piperidin-4-yl]propan-1-one
• IUPAC Traditional name: 1-(4-phenylpiperazin-1-yl)-3-[1-(3-phenylpropyl)piperidin-4-yl]propan-1-one
• Synonyms: 1-phenyl-4-{3-[1-(3-phenylpropyl)-4-piperidinyl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2858742
• LogD (pH = 7.4): 2.3224149
• Log P: 4.7328024
• Molar Refractivity: 129.6789 cm^3
• Polarizability: 49.92847 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.64
• LOG S: -5.24
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 8