2-hydroxy-5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 707795
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCn2cncc2)CCCC1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H23N3O3/c22-17-5-4-14(11-16(17)18(23)24)12-21-8-2-1-3-15(21)6-9-20-10-7-19-13-20/h4-5,7,10-11,13,15,22H,1-3,6,8-9,12H2,(H,23,24)
• InChIKey: ZKYRCJKPHPSLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-hydroxy-5-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2878897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.34614423
• LogD (pH = 7.4): 0.1792586
• Log P: 0.1803869
• Molar Refractivity: 92.4559 cm^3
• Polarizability: 35.121517 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -3.09
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6