1-(ethylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 865492
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C13H20N4O3/c1-3-14-12(20)16-6-4-13(5-7-16,11(18)19)17-9-10(2)8-15-17/h8-9H,3-7H2,1-2H3,(H,14,20)(H,18,19)
• InChIKey: XHDZAEXANNLSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(ethylcarbamoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(ethylamino)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.898533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4928446
• LogD (pH = 7.4): -3.0967088
• Log P: 0.121296674
• Molar Refractivity: 84.1713 cm^3
• Polarizability: 27.690756 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.05
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3