3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 864280
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: C1(CC(=O)N2CCC(c3c(cn[nH]3)CC)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-14-12-21-22-18(14)15-5-8-23(9-6-15)17(25)11-16-19(26)20-7-10-24(16)13(2)3/h12-13,15-16H,4-11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: HCUMUVRTUXEGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• Synonyms: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157188
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8525233
• LogD (pH = 7.4): 0.49192992
• Log P: 0.6295168
• Molar Refractivity: 102.2046 cm^3
• Polarizability: 39.02108 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -2.35
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5