4-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperazine-2-carboxylic acid

• ChemBase ID: 598364
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: C1(C(=O)O)NCCN(Cc2c(ccc(c2)Cl)OCCCn2cncc2)C1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1cc(Cl)ccc1OCCCn1cncc1
• InChI: InChI=1S/C18H23ClN4O3/c19-15-2-3-17(26-9-1-6-22-7-4-20-13-22)14(10-15)11-23-8-5-21-16(12-23)18(24)25/h2-4,7,10,13,16,21H,1,5-6,8-9,11-12H2,(H,24,25)
• InChIKey: VRDBKIJAZWYOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-({5-chloro-2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)piperazine-2-carboxylic acid
• Synonyms: 4-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzyl}piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.7168749
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5131702
• LogD (pH = 7.4): -1.005565
• Log P: -0.96990395
• Molar Refractivity: 99.2599 cm^3
• Polarizability: 38.638794 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.63
• LOG S: -5.42
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8