N-{1-[1-(3-aminopropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methoxybenzamide

• ChemBase ID: 514416
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C19H25N5O3/c1-27-16-5-3-2-4-15(16)19(26)22-17-7-11-21-24(17)14-8-12-23(13-9-14)18(25)6-10-20/h2-5,7,11,14H,6,8-10,12-13,20H2,1H3,(H,22,26)
• InChIKey: HXUDEOUVPQRUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9429274
• LogD (pH = 7.4): -1.7201202
• Log P: -0.008806219
• Molar Refractivity: 113.9928 cm^3
• Polarizability: 39.025734 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.4
• LOG S: -2.25
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6