2-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 700883
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C(O)C)cccn1
• Canonical SMILES: O=C(C(O)C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-14(24)18(25)21-13-15-5-4-8-20-17(15)23-11-9-22(10-12-23)16-6-2-3-7-19-16/h2-8,14,24H,9-13H2,1H3,(H,21,25)
• InChIKey: CSXXRGBBWIWMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• IUPAC Traditional name: 2-hydroxy-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)propanamide
• Synonyms: 2-hydroxy-N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.249199
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.27757066
• LogD (pH = 7.4): 1.2042748
• Log P: 1.269231
• Molar Refractivity: 97.4617 cm^3
• Polarizability: 36.24411 Å^3
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -3.16
• Polar Surface Area: 81.59 Å^2
• Rotatable Bonds: 5