2,6-di-tert-butyl-4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol

• ChemBase ID: 691221
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: N1(C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-20(2,3)16-10-14(11-17(18(16)25)21(4,5)6)19(26)23-9-8-22(7)15(12-23)13-24/h10-11,15,24-25H,8-9,12-13H2,1-7H3
• InChIKey: FIFVYFHTJIABBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-di-tert-butyl-4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• IUPAC Traditional name: 2,6-di-tert-butyl-4-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• Synonyms: 2,6-di-tert-butyl-4-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.735039
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.010361
• LogD (pH = 7.4): 3.186258
• Log P: 3.27457
• Molar Refractivity: 106.2551 cm^3
• Polarizability: 40.80401 Å^3
• Polar Surface Area: 64.01 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: 3.35
• LOG S: -4.12
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4