methyl 2-(5-{1-[(3-chloropyridin-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase ID: 685702
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(Cc2c(Cl)cncc2)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-24-17(23)9-14-8-16(21-20-14)12-3-6-22(7-4-12)11-13-2-5-19-10-15(13)18/h2,5,8,10,12H,3-4,6-7,9,11H2,1H3,(H,20,21)
• InChIKey: FMAGOAFPVFFEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.11617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2306078
• LogD (pH = 7.4): 1.4548966
• Log P: 1.8879281
• Molar Refractivity: 93.3808 cm^3
• Polarizability: 35.79892 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -1.62
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6