2-{1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 567180
• Molecular Formular: C14H29N3O
• Molecular Mass: 255.39956
• Monoisotopic Mass: 255.23106256
• SMILES: N1(C2CCN(CC2)C(C)C)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1C1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H29N3O/c1-12(2)16-7-3-13(4-8-16)17-9-6-15-11-14(17)5-10-18/h12-15,18H,3-11H2,1-2H3
• InChIKey: OXMSZRWSNBGYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.5162473
• LogD (pH = 7.4): -3.8440664
• Log P: -0.11594499
• Molar Refractivity: 76.1899 cm^3
• Polarizability: 30.262865 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -0.72
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 4