4-[4-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase ID: 338147
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-4-16-13-20(12-11-19-16)17(21)15-7-5-14(6-8-15)9-10-18(2,3)22/h5-8,16,19,22H,4,11-13H2,1-3H3
• InChIKey: LUKKKHNEKJIPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-[4-(3-ethylpiperazine-1-carbonyl)phenyl]-2-methylbut-3-yn-2-ol
• Synonyms: 4-{4-[(3-ethylpiperazin-1-yl)carbonyl]phenyl}-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709623
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38186726
• LogD (pH = 7.4): 1.3521428
• Log P: 2.0780532
• Molar Refractivity: 86.1328 cm^3
• Polarizability: 33.724247 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -2.83
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4