1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)-2-phenylethane-1,2-dione

• ChemBase ID: 549323
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c30-23(28-17-15-27(16-18-28)22-10-4-5-13-26-22)12-11-20-7-6-14-29(19-20)25(32)24(31)21-8-2-1-3-9-21/h1-5,8-10,13,20H,6-7,11-12,14-19H2
• InChIKey: NOGVLXHEGHCYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)-2-phenylethane-1,2-dione
• Synonyms: 2-oxo-2-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)-1-phenylethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8035275
• LogD (pH = 7.4): 2.6286297
• Log P: 2.6705658
• Molar Refractivity: 123.6731 cm^3
• Polarizability: 46.957 Å^3
• Polar Surface Area: 73.82 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: 0.62
• LOG S: -4.32
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 6