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

• ChemBase ID: 862109
• Molecular Formular: C17H20ClN5O2
• Molecular Mass: 361.826
• Monoisotopic Mass: 361.13055259
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: NCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O2/c18-14-4-2-1-3-13(14)17(25)21-15-5-8-20-23(15)12-6-9-22(10-7-12)16(24)11-19/h1-5,8,12H,6-7,9-11,19H2,(H,21,25)
• InChIKey: LRVVUAZKJMQJKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209941
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9721009
• LogD (pH = 7.4): -0.28794906
• Log P: 0.515897
• Molar Refractivity: 107.635 cm^3
• Polarizability: 36.570923 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: 0.67
• LOG S: -2.41
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4