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

• ChemBase ID: 513096
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(C(C(=O)NCC)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCNC(=O)C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H29N5O2/c1-4-22-20(27)16(3)25-13-10-17(11-14-25)26-19(9-12-23-26)24-21(28)18-8-6-5-7-15(18)2/h5-9,12,16-17H,4,10-11,13-14H2,1-3H3,(H,22,27)(H,24,28)
• InChIKey: ANTNIORPDNASBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.23675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2044884
• LogD (pH = 7.4): 1.4903916
• Log P: 1.9427981
• Molar Refractivity: 122.2865 cm^3
• Polarizability: 41.855385 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -4.18
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6