2-[5-(3,4-dimethylphenoxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 820588
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)COc1cc(c(cc1)C)C)CC(=O)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)COc1ccc(c(c1)C)C)CC(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-14-4-5-17(10-15(14)2)27-13-19-21-18(22-24(19)12-20(25)26)11-16-6-8-23(3)9-7-16/h4-5,10,16H,6-9,11-13H2,1-3H3,(H,25,26)
• InChIKey: OIXBXVHVSJOQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3441284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.08930729
• LogD (pH = 7.4): 0.081675164
• Log P: 0.09068807
• Molar Refractivity: 115.6311 cm^3
• Polarizability: 39.709164 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -6.37
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7