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

• ChemBase ID: 502026
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: NCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N5O3/c1-26-15-4-2-13(3-5-15)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: CXGKYBKAVWHFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.733817
• LogD (pH = 7.4): -1.0496647
• Log P: -0.24581896
• Molar Refractivity: 109.2934 cm^3
• Polarizability: 37.187218 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.33
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 5