N-ethyl-6-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 713464
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: N1(c2ncc(C(=O)NCC)cc2)CC(N(Cc2cscc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C19H26N4O2S/c1-2-20-19(25)16-3-4-18(21-11-16)23-8-7-22(17(13-23)5-9-24)12-15-6-10-26-14-15/h3-4,6,10-11,14,17,24H,2,5,7-9,12-13H2,1H3,(H,20,25)
• InChIKey: UWEZOGGOFCSKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-6-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-6-[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• Synonyms: N-ethyl-6-[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Log P: 1.6708585
• Molar Refractivity: 105.9633 cm^3
• Polarizability: 39.650013 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.593714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36185494
• LogD (pH = 7.4): 1.2956189

供应商提供(Chembridge)

• Log P: 1.6
• LOG S: -3.3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2