2-(3-phenylpiperidin-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase ID: 845472
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(CC(c2ccccc2)CCC1)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O/c25-20(23-12-11-22-19-9-4-10-21-14-19)16-24-13-5-8-18(15-24)17-6-2-1-3-7-17/h1-4,6-7,9-10,14,18,22H,5,8,11-13,15-16H2,(H,23,25)
• InChIKey: KJRZIQBVZCWZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpiperidin-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC Traditional name: 2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• Synonyms: 2-(3-phenyl-1-piperidinyl)-N-[2-(3-pyridinylamino)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.5832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0504808
• LogD (pH = 7.4): 0.94850934
• Log P: 1.4908557
• Molar Refractivity: 101.6261 cm^3
• Polarizability: 38.673492 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -3.08
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7