1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 489240
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-3-15-4-5-16(19-11-15)13-21-8-6-18(7-9-21,17(23)24)22-12-14(2)10-20-22/h4-5,10-12H,3,6-9,13H2,1-2H3,(H,23,24)
• InChIKey: KNEZFCZBUXGGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(5-ethylpyridin-2-yl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2680936
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.52673763
• LogD (pH = 7.4): -0.67031556
• Log P: -0.5297003
• Molar Refractivity: 103.1538 cm^3
• Polarizability: 35.402267 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.95
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5