5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase ID: 783790
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCN(c2ncc(cn2)Cl)CC1)O
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H17ClN4O3/c17-12-8-18-16(19-9-12)21-5-3-20(4-6-21)10-11-1-2-14(22)13(7-11)15(23)24/h1-2,7-9,22H,3-6,10H2,(H,23,24)
• InChIKey: DVJYXFOUMJDTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid
• Synonyms: 5-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2-hydroxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3145413
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.2863556
• LogD (pH = 7.4): -0.10724451
• Log P: 0.29368284
• Molar Refractivity: 91.8015 cm^3
• Polarizability: 34.169968 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.12
• LOG S: -1.27
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4