N-{1-[1-(2-aminoacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 632459
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: NCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C18H23N5O2/c1-13-4-2-3-5-15(13)18(25)21-16-6-9-20-23(16)14-7-10-22(11-8-14)17(24)12-19/h2-6,9,14H,7-8,10-12,19H2,1H3,(H,21,25)
• InChIKey: QIGSQPMOPPOTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-aminoacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-[1-(1-glycylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0627246
• LogD (pH = 7.4): -0.37857196
• Log P: 0.4252737
• Molar Refractivity: 107.8714 cm^3
• Polarizability: 36.416977 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -2.51
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4