4-(3-{4-[3-(dimethylamino)propyl]piperazine-1-carbonyl}phenyl)phenol

• ChemBase ID: 581495
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCN(CC1)CCCN(C)C)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: CN(CCCN1CCN(CC1)C(=O)c1cccc(c1)c1ccc(cc1)O)C
• InChI: InChI=1S/C22H29N3O2/c1-23(2)11-4-12-24-13-15-25(16-14-24)22(27)20-6-3-5-19(17-20)18-7-9-21(26)10-8-18/h3,5-10,17,26H,4,11-16H2,1-2H3
• InChIKey: JQBOHUFWLIJHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{4-[3-(dimethylamino)propyl]piperazine-1-carbonyl}phenyl)phenol
• IUPAC Traditional name: 4-(3-{4-[3-(dimethylamino)propyl]piperazine-1-carbonyl}phenyl)phenol
• Synonyms: 3'-({4-[3-(dimethylamino)propyl]piperazin-1-yl}carbonyl)biphenyl-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.089837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2555707
• LogD (pH = 7.4): 0.26534855
• Log P: 2.002669
• Molar Refractivity: 110.9815 cm^3
• Polarizability: 43.644897 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -2.75
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6