1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 615064
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(c([nH]nc1C)C)CN1CCC(C(=O)O)(Oc2cnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCN(CC1)Cc1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-15(10-19-12)25-18(17(23)24)6-8-22(9-7-18)11-16-13(2)20-21-14(16)3/h4-5,10H,6-9,11H2,1-3H3,(H,20,21)(H,23,24)
• InChIKey: KTKNGPSRVBYSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1390173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0486834
• LogD (pH = 7.4): -1.9486581
• Log P: -1.9259233
• Molar Refractivity: 94.5725 cm^3
• Polarizability: 36.01988 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.83
• LOG S: -5.34
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 5