6-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 702870
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C21H28N4O2/c1-2-22-21(27)18-8-9-20(23-14-18)25-12-11-24(19(16-25)10-13-26)15-17-6-4-3-5-7-17/h3-9,14,19,26H,2,10-13,15-16H2,1H3,(H,22,27)
• InChIKey: VLZFBXYOWGVWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[4-benzyl-3-(2-hydroxyethyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• Synonyms: 6-[4-benzyl-3-(2-hydroxyethyl)-1-piperazinyl]-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.593714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46351406
• LogD (pH = 7.4): 1.2878526
• Log P: 1.8904166
• Molar Refractivity: 108.8575 cm^3
• Polarizability: 40.984093 Å^3
• Polar Surface Area: 68.7 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: 1.92
• LOG S: -3.53
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7