methyl 2-(5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase ID: 492703
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C/C(=C/c1ccco1)/C
• InChI: InChI=1S/C19H25N3O3/c1-14(10-17-4-3-9-25-17)13-22-7-5-15(6-8-22)18-11-16(20-21-18)12-19(23)24-2/h3-4,9-11,15H,5-8,12-13H2,1-2H3,(H,20,21)/b14-10+
• InChIKey: WSNJRUOKELEORR-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• Synonyms: methyl (5-{1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29312748
• LogD (pH = 7.4): 1.4792467
• Log P: 2.4150794
• Molar Refractivity: 97.7244 cm^3
• Polarizability: 37.014507 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -2.9
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 7