2-[4-(2-aminopyridine-4-carbonyl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 406097
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C21H28N4O2/c22-20-15-18(8-10-23-20)21(27)25-13-12-24(19(16-25)9-14-26)11-4-7-17-5-2-1-3-6-17/h1-3,5-6,8,10,15,19,26H,4,7,9,11-14,16H2,(H2,22,23)
• InChIKey: GGJQEDDIRUUQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminopyridine-4-carbonyl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-aminopyridine-4-carbonyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(2-aminoisonicotinoyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921739
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6011594
• LogD (pH = 7.4): 1.1543607
• Log P: 1.5535448
• Molar Refractivity: 108.6334 cm^3
• Polarizability: 40.91199 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.98
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 7