3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 865889
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: N1(C(=O)NCCc2ccccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C26H35N5O2/c32-25(30-19-17-29(18-20-30)24-10-4-5-14-27-24)12-11-23-9-6-16-31(21-23)26(33)28-15-13-22-7-2-1-3-8-22/h1-5,7-8,10,14,23H,6,9,11-13,15-21H2,(H,28,33)
• InChIKey: ZJOMUWZWUNBLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: 3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.389573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9929589
• LogD (pH = 7.4): 2.8180614
• Log P: 2.8599975
• Molar Refractivity: 131.0021 cm^3
• Polarizability: 49.88221 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -6.7
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 7