N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-4-carboxamide

• ChemBase ID: 835644
• Molecular Formular: C26H29ClN4O2
• Molecular Mass: 464.98706
• Monoisotopic Mass: 464.19790387
• SMILES: N1(c2cc(Cl)ccc2)CCN(Cc2cc(OC(CNC(=O)c3ccncc3)C)ccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1ccncc1
• InChI: InChI=1S/C26H29ClN4O2/c1-20(18-29-26(32)22-8-10-28-11-9-22)33-25-7-2-4-21(16-25)19-30-12-14-31(15-13-30)24-6-3-5-23(27)17-24/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,29,32)
• InChIKey: USOZRTSFBJMWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]pyridine-4-carboxamide
• Synonyms: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]isonicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -5.64

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.138727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0548317
• LogD (pH = 7.4): 3.7425752
• Log P: 4.174196
• Molar Refractivity: 132.7433 cm^3
• Polarizability: 50.65666 Å^3
• Polar Surface Area: 57.7 Å^2