3-phenyl-N-[4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]propanamide

• ChemBase ID: 426020
• Molecular Formular: C28H34N4O2
• Molecular Mass: 458.59516
• Monoisotopic Mass: 458.26817635
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCCCOc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCCOc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C28H34N4O2/c33-28(14-9-23-6-2-1-3-7-23)31-25-10-12-26(13-11-25)32-19-15-24(16-20-32)30-18-5-21-34-27-8-4-17-29-22-27/h1-4,6-8,10-13,17,22,24,30H,5,9,14-16,18-21H2,(H,31,33)
• InChIKey: ORRLOUMNKTYYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 3-phenyl-N-[4-(4-{[3-(pyridin-3-yloxy)propyl]amino}piperidin-1-yl)phenyl]propanamide
• Synonyms: 3-phenyl-N-[4-(4-{[3-(3-pyridinyloxy)propyl]amino}-1-piperidinyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778092
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42679015
• LogD (pH = 7.4): 1.0942659
• Log P: 3.7280037
• Molar Refractivity: 138.0896 cm^3
• Polarizability: 52.702667 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.23
• LOG S: -6.25
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 11