3-chloro-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 751431
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c17-14-10-12(11-18-15(14)22)16(23)21-8-2-1-4-13(21)5-9-20-7-3-6-19-20/h3,6-7,10-11,13H,1-2,4-5,8-9H2,(H,18,22)
• InChIKey: XWJGQESBTNWERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 3-chloro-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9525773
• LogD (pH = 7.4): 0.94729865
• Log P: 0.95278484
• Molar Refractivity: 100.1214 cm^3
• Polarizability: 33.44933 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.08
• LOG S: -2.88
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4