3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 548273
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc(C(=O)O)ccc2)CC1)O
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C18H23N3O3/c1-20-10-7-19-17(20)16(22)14-5-8-21(9-6-14)12-13-3-2-4-15(11-13)18(23)24/h2-4,7,10-11,14,16,22H,5-6,8-9,12H2,1H3,(H,23,24)
• InChIKey: RTYIRNPDGWLISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 3-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5551891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.516475
• LogD (pH = 7.4): -1.2730682
• Log P: -1.2622725
• Molar Refractivity: 91.9356 cm^3
• Polarizability: 35.131218 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.2
• LOG S: -2.63
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5