3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-2H-chromen-2-one

• ChemBase ID: 396534
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=c1oc2ccccc2cc1C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H27N3O3/c29-24(22-17-19-7-4-5-11-23(19)31-25(22)30)28-12-6-10-21(18-28)27-15-13-26(14-16-27)20-8-2-1-3-9-20/h1-5,7-9,11,17,21H,6,10,12-16,18H2
• InChIKey: XCUANCCFHYIIJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]chromen-2-one
• Synonyms: 3-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9778098
• LogD (pH = 7.4): 2.7034276
• Log P: 3.2334611
• Molar Refractivity: 121.0174 cm^3
• Polarizability: 46.1255 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.72
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 3