2-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid

• ChemBase ID: 569434
• Molecular Formular: C16H27N5O3
• Molecular Mass: 337.41728
• Monoisotopic Mass: 337.21138975
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(CC(=O)O)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)CC(=O)O
• InChI: InChI=1S/C16H27N5O3/c1-19-14(10-20-7-4-13(22)5-8-20)17-18-16(19)12-3-2-6-21(9-12)11-15(23)24/h12-13,22H,2-11H2,1H3,(H,23,24)
• InChIKey: XMPBRSJDDHUWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid
• Synonyms: (3-{5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5263386
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.0074353
• LogD (pH = 7.4): -4.0821366
• Log P: -4.058219
• Molar Refractivity: 91.8173 cm^3
• Polarizability: 34.6684 Å^3
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.5
• LOG S: -3.3
• Polar Surface Area: 94.72 Å^2
• Rotatable Bonds: 5