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

• ChemBase ID: 635003
• Molecular Formular: C28H31F3N4O
• Molecular Mass: 496.5671496
• Monoisotopic Mass: 496.24499629
• SMILES: C(C(F)(F)F)(NC1CCN(c2cc(NC(=O)CCCc3ccccc3)ccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC(C(F)(F)F)c1ccccn1)CCCc1ccccc1
• InChI: InChI=1S/C28H31F3N4O/c29-28(30,31)27(25-13-4-5-17-32-25)34-22-15-18-35(19-16-22)24-12-7-11-23(20-24)33-26(36)14-6-10-21-8-2-1-3-9-21/h1-5,7-9,11-13,17,20,22,27,34H,6,10,14-16,18-19H2,(H,33,36)
• InChIKey: ABQIMZCPDGMQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.4081683
• LogD (pH = 7.4): 5.441128
• Log P: 5.4415603
• Molar Refractivity: 136.5588 cm^3
• Polarizability: 51.106403 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.75
• LOG S: -7.5
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9