N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase ID: 322379
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C18H29N5O2/c1-14-16(12-21(2)20-14)19-17(24)13-23-9-4-3-6-15(23)8-11-22-10-5-7-18(22)25/h12,15H,3-11,13H2,1-2H3,(H,19,24)
• InChIKey: NSAYMCGAWRJZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-(1,3-dimethylpyrazol-4-yl)-2-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3988935
• LogD (pH = 7.4): -0.039527886
• Log P: 0.10431966
• Molar Refractivity: 109.7081 cm^3
• Polarizability: 37.094425 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.04
• LOG S: -2.62
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6