N-(1-{1-[1-(ethylcarbamoyl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase ID: 623450
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)NCC)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CCNC(=O)C(N1CCC(CC1)n1nccc1NC(=O)CC(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-5-19-18(25)14(4)22-10-7-15(8-11-22)23-16(6-9-20-23)21-17(24)12-13(2)3/h6,9,13-15H,5,7-8,10-12H2,1-4H3,(H,19,25)(H,21,24)
• InChIKey: UEKUWZHIYIMIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[1-(ethylcarbamoyl)ethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide
• IUPAC Traditional name: N-(2-{1-[1-(ethylcarbamoyl)ethyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• Synonyms: N-(1-{1-[2-(ethylamino)-1-methyl-2-oxoethyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.51347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1410547
• LogD (pH = 7.4): 0.55417484
• Log P: 1.0073259
• Molar Refractivity: 110.3513 cm^3
• Polarizability: 37.895523 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.43
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7