3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-ol

• ChemBase ID: 766843
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: C(=O)(N1CC(N(Cc2sccc2)CC1)CCO)c1c(nccc1)O
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H21N3O3S/c21-9-5-13-11-20(17(23)15-4-1-6-18-16(15)22)8-7-19(13)12-14-3-2-10-24-14/h1-4,6,10,13,21H,5,7-9,11-12H2,(H,18,22)
• InChIKey: BUYQXEOFDSPDIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-ol
• IUPAC Traditional name: 3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridin-2-ol
• Synonyms: 3-{[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.016035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5775908
• LogD (pH = 7.4): 1.8075845
• Log P: 1.9085569
• Molar Refractivity: 93.4478 cm^3
• Polarizability: 35.468018 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.4
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5