1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 647659
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C/C=C/c1ccco1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-14-12-18-20(13-14)17(16(21)22)6-9-19(10-7-17)8-2-4-15-5-3-11-23-15/h2-5,11-13H,6-10H2,1H3,(H,21,22)/b4-2+
• InChIKey: STJAFXHWKAGKKK-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Log P: -0.6771113
• Molar Refractivity: 98.9002 cm^3
• Polarizability: 33.092964 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7659388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6796225
• LogD (pH = 7.4): -0.7391231

供应商提供(Chembridge)

• Log P: 2.7
• LOG S: -5.88
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1