5-chloro-2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenol

• ChemBase ID: 691380
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C16H23ClN2O2/c1-4-13-10-18(7-8-19(13)11(2)3)16(21)14-6-5-12(17)9-15(14)20/h5-6,9,11,13,20H,4,7-8,10H2,1-3H3
• InChIKey: JJVDOZJPUZIHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]phenol
• IUPAC Traditional name: 5-chloro-2-(3-ethyl-4-isopropylpiperazine-1-carbonyl)phenol
• Synonyms: 5-chloro-2-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.197931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5032681
• LogD (pH = 7.4): 2.9248674
• Log P: 2.9042053
• Molar Refractivity: 85.8758 cm^3
• Polarizability: 33.017914 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -3.74
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3