2-[1-methyl-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 541232
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(C(CN(Cc2ccncc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccncc1
• InChI: InChI=1S/C13H21N3O/c1-15-7-8-16(11-13(15)4-9-17)10-12-2-5-14-6-3-12/h2-3,5-6,13,17H,4,7-11H2,1H3
• InChIKey: CRGYFJDAZBNOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-methyl-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-methyl-4-(4-pyridinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.757696
• LogD (pH = 7.4): -0.97417
• Log P: -0.026285468
• Molar Refractivity: 69.3218 cm^3
• Polarizability: 27.104126 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: 0.89
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4