3-phenyl-N-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide

• ChemBase ID: 451829
• Molecular Formular: C27H32N4O
• Molecular Mass: 428.56918
• Monoisotopic Mass: 428.25761166
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCCc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O/c32-27(13-8-22-5-2-1-3-6-22)30-25-9-11-26(12-10-25)31-19-15-24(16-20-31)29-18-14-23-7-4-17-28-21-23/h1-7,9-12,17,21,24,29H,8,13-16,18-20H2,(H,30,32)
• InChIKey: SIKYFTFLQKJGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 3-phenyl-N-[4-(4-{[2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide
• Synonyms: 3-phenyl-N-[4-(4-{[2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8077198
• LogD (pH = 7.4): 1.5307623
• Log P: 4.0371284
• Molar Refractivity: 132.0396 cm^3
• Polarizability: 50.12287 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -6.24
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9