1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 369138
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H23N3O4/c1-14-20-8-11-22(14)19(18(25)26)6-9-21(10-7-19)17(24)12-15-2-4-16(13-23)5-3-15/h2-5,8,11,23H,6-7,9-10,12-13H2,1H3,(H,25,26)
• InChIKey: APTMWAOVXRJSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[4-(hydroxymethyl)phenyl]acetyl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7290807
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0742329
• LogD (pH = 7.4): -1.4185538
• Log P: -1.0916388
• Molar Refractivity: 95.7347 cm^3
• Polarizability: 36.716328 Å^3
• Polar Surface Area: 95.66 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: 0.11
• LOG S: -3.21
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5