5-phenyl-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pentanamide

• ChemBase ID: 320776
• Molecular Formular: C29H36N4O
• Molecular Mass: 456.62234
• Monoisotopic Mass: 456.28891179
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(CC1)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1ccncc1)CCCCc1ccccc1
• InChI: InChI=1S/C29H36N4O/c34-29(9-5-4-8-24-6-2-1-3-7-24)32-27-10-12-28(13-11-27)33-22-17-26(18-23-33)31-21-16-25-14-19-30-20-15-25/h1-3,6-7,10-15,19-20,26,31H,4-5,8-9,16-18,21-23H2,(H,32,34)
• InChIKey: AQTFDIJNDZFVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pentanamide
• IUPAC Traditional name: 5-phenyl-N-[4-(4-{[2-(pyridin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]pentanamide
• Synonyms: 5-phenyl-N-[4-(4-{[2-(4-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.799845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4827958
• LogD (pH = 7.4): 2.3860283
• Log P: 4.9262657
• Molar Refractivity: 141.2416 cm^3
• Polarizability: 53.734966 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.28
• LOG S: -7.05
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 11