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

• ChemBase ID: 488120
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C24H30N4O2/c29-23(27-17-15-26(16-18-27)22-6-2-1-3-7-22)9-8-20-10-13-28(14-11-20)24(30)21-5-4-12-25-19-21/h1-7,12,19-20H,8-11,13-18H2
• InChIKey: GMCCOEAPBSYOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.138496
• Molar Refractivity: 118.4951 cm^3
• Polarizability: 44.84779 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1299028
• LogD (pH = 7.4): 2.1383872

供应商提供(Chembridge)

• Log P: 0.65
• LOG S: -4.13
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0